4-(4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-ylamino)-2-(1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-ylazo)benzenesulfonic acid (CHEM044835)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:36:46 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044835
Identification
Common Name4-(4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-ylamino)-2-(1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-ylazo)benzenesulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-({4-chloro-6-[ethyl(phenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonateGenerator
4-({4-chloro-6-[ethyl(phenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulphonateGenerator
4-({4-chloro-6-[ethyl(phenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulphonic acidGenerator
Chemical FormulaC27H23Cl2N9O4S
Average Molecular Mass640.500 g/mol
Monoisotopic Mass639.097 g/mol
CAS Registry NumberNot Available
IUPAC Name4-({4-chloro-6-[ethyl(phenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonic acid
Traditional Name4-({4-chloro-6-[ethyl(phenyl)amino]-1H-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[1-(2-chlorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]diazen-1-yl]benzenesulfonic acid
SMILESCCN(C1=CC=CC=C1)C1=NC(Cl)=NC(N1)=NC1=CC(\N=N\C2=C(O)N(N=C2C)C2=CC=CC=C2Cl)=C(C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C27H23Cl2N9O4S/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28/h4-15,39H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33)/b35-34+
InChI KeyUHDZDQJVHIAUHE-XAHDOWKMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAlkyldiarylamines
Alternative Parents
Substituents
  • Alkyldiarylamine
  • Phenylpyrazole
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Chloro-s-triazine
  • Halo-s-triazine
  • N-aliphatic s-triazine
  • Halobenzene
  • Chlorobenzene
  • Aminotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Pyrazole
  • Azole
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.9ALOGPS
logP6.31ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-3.9ChemAxon
pKa (Strongest Basic)2.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area169.49 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity169 m³·mol⁻¹ChemAxon
Polarizability63.63 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0030529000-7078fcfedccba99c33a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-0094473000-43b8710f7d23feff4805Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-1339200000-335cca16d752956a368fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-0271393000-3238fd133923bc04fdcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-075i-3392458000-782d8e6f6ccb3242a7d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-4920120000-b69d063b06a9fc9f56aaSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available