ContaminantDB: 4-amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:22:35 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044563

Identification

Common Name

4-amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₅H₁₀N₄O

Average Molecular Mass

142.162 g/mol

Monoisotopic Mass

142.085 g/mol

CAS Registry Number

96240-10-7

IUPAC Name

4-amino-5-(propan-2-yl)-4H-1,2,4-triazol-3-ol

Traditional Name

4-amino-5-isopropyl-1,2,4-triazol-3-ol

SMILES

CC(C)C1=NN=C(O)N1N

InChI Identifier

InChI=1S/C5H10N4O/c1-3(2)4-7-8-5(10)9(4)6/h3H,6H2,1-2H3,(H,8,10)

InChI Key

JIXOMCFZRAAWKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Triazoles

Alternative Parents

Substituents

Heteroaromatic compound
1,2,4-triazole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	16.6 g/L	ALOGPS
logP	0.12	ALOGPS
logP	-0.32	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	5.2	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.22 m³·mol⁻¹	ChemAxon
Polarizability	14.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3900000000-02ea8818e2a7c3f5a9c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-5900000000-abf2bcd5411b404b2a0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054p-9000000000-d88e8e6bf6a91a76c969	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-e8e1c4a7e740ddace1d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-8900000000-76199d387e2c5bd560d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-fe82a8d006bc9125b7a9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10866435

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one (CHEM044563)

Structure for CHEM044563: 4-amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one