ContaminantDB: [1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:02:59 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042645

Identification

Common Name

[1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[1-(3-Aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulphanide	Generator

Chemical Formula

C₇H₆N₅S

Average Molecular Mass

192.220 g/mol

Monoisotopic Mass

192.035 g/mol

CAS Registry Number

Not 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

SMILES

NC1=CC(=CC=C1)N1N=NN=C1[S-]

InChI Identifier

InChI=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 Key

RGALEZGQSYLWSN-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Tetrazoles

Direct Parent

Phenyltetrazoles 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 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	5.41 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.96	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.34 m³·mol⁻¹	ChemAxon
Polarizability	18.06 Å³	ChemAxon
Number of Rings	2	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, Negative	splash10-0006-0900000000-1f5de13dd1d39022739a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-0900000000-2e5c1cbbf4645b5ddcbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-8900000000-cb1baad482d160645e5e	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

Not Available

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

[1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide (CHEM042645)

Structure for CHEM042645: [1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide