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333313-78-3 molecular structure
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4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27831
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1cc(ccc1)C)C
Canonical SMILES:
Cc1cccc(c1)c1nnc(n1C)S
InChI:
InChI=1S/C10H11N3S/c1-7-4-3-5-8(6-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)
InChIKey:
AGSMLYNSNAEUPT-UHFFFAOYSA-N

Cite this record

CBID:27831 http://www.chembase.cn/molecule-27831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Methyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
333313-78-3
MDL Number
MFCD02228635
PubChem SID
160991138
PubChem CID
846581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 846581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.130531  H Acceptors
H Donor LogD (pH = 5.5) 2.4326015 
LogD (pH = 7.4) 2.362587  Log P 2.433649 
Molar Refractivity 71.7516 cm3 Polarizability 23.128084 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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