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38942-51-7 molecular structure
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4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27805
Molecular Formular: C9H9N3S
Molecular Mass: 191.25286
Monoisotopic Mass: 191.0517183
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccccc1)C
Canonical SMILES:
Cn1c(S)nnc1c1ccccc1
InChI:
InChI=1S/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)
InChIKey:
XGLHJEZLNGXEAZ-UHFFFAOYSA-N

Cite this record

CBID:27805 http://www.chembase.cn/molecule-27805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-methyl-5-phenyl-1,2,4-triazole-3-thiol
Synonyms
4-Methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
4-Methyl-5-phenyl-4H-[1,2,4]triazole-3-thiol
CAS Number
38942-51-7
MDL Number
MFCD00662793
MFCD00099442
PubChem SID
160991112
PubChem CID
719799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 719799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.045451  H Acceptors
H Donor LogD (pH = 5.5) 1.9189689 
LogD (pH = 7.4) 1.8353218  Log P 1.9202276 
Molar Refractivity 66.7104 cm3 Polarizability 21.362534 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165 - 167°C expand Show data source
Hydrophobicity(logP)
1.842 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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