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51291-31-7 molecular structure
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5-benzyl-4-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27886
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
n1(c(nnc1S)Cc1ccccc1)C
Canonical SMILES:
Cn1c(nnc1S)Cc1ccccc1
InChI:
InChI=1S/C10H11N3S/c1-13-9(11-12-10(13)14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)
InChIKey:
MJOLNPWSILTXMX-UHFFFAOYSA-N

Cite this record

CBID:27886 http://www.chembase.cn/molecule-27886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-benzyl-4-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-benzyl-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-Benzyl-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
51291-31-7
MDL Number
MFCD01423137
MFCD02091585
PubChem SID
160991193
PubChem CID
749683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 749683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.913694  H Acceptors
H Donor LogD (pH = 5.5) 1.8510145 
LogD (pH = 7.4) 1.7417383  Log P 1.8528619 
Molar Refractivity 60.7714 cm3 Polarizability 22.4441 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
158 - 160°C expand Show data source
Hydrophobicity(logP)
0.1 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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