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13229-01-1 molecular structure
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4-amino-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71881
Molecular Formular: C9H10N4S
Molecular Mass: 206.2675
Monoisotopic Mass: 206.06261734
SMILES and InChIs

SMILES:
n1(c(nnc1c1ccc(cc1)C)S)N
Canonical SMILES:
Cc1ccc(cc1)c1nnc(n1N)S
InChI:
InChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKey:
MXONMXJEHNDQPJ-UHFFFAOYSA-N

Cite this record

CBID:71881 http://www.chembase.cn/molecule-71881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(4-methylphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
13229-01-1
MDL Number
MFCD00834149
PubChem SID
162037222
PubChem CID
689059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 689059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.969192  H Acceptors
H Donor LogD (pH = 5.5) 1.2429073 
LogD (pH = 7.4) 1.1450547  Log P 1.2443739 
Molar Refractivity 72.7497 cm3 Polarizability 22.493397 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.304 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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