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Record Information
Version1.0
Creation Date2016-06-03 10:02:59 UTC
Update Date2016-11-09 01:22:43 UTC
Accession NumberCHEM042645
Identification
Common Name[1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
[1-(3-Aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulphanideGenerator
Chemical FormulaC7H6N5S
Average Molecular Mass192.220 g/mol
Monoisotopic Mass192.035 g/mol
CAS Registry NumberNot Available
IUPAC Name[1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide
Traditional Name[1-(3-aminophenyl)-1,2,3,4-tetrazol-5-yl]sulfanide
SMILESNC1=CC(=CC=C1)N1N=NN=C1[S-]
InChI IdentifierInChI=1S/C7H7N5S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,8H2,(H,9,11,13)/p-1
InChI KeyRGALEZGQSYLWSN-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTetrazoles
Direct ParentPhenyltetrazoles and derivatives
Alternative Parents
Substituents
  • Phenyltetrazole
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Organic anion
  • 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 Solubility5.41 g/LALOGPS
logP0.36ALOGPS
logP0.96ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.57ChemAxon
pKa (Strongest Basic)4.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.34 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-1f5de13dd1d39022739aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-0900000000-2e5c1cbbf4645b5ddcbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-8900000000-cb1baad482d160645e5eView in MoNA
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