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302804-66-6 molecular structure
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3-{[(4-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole

ChemBase ID: 239882
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
n1c(n[nH]c1)SCc1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)CSc1n[nH]cn1
InChI:
InChI=1S/C10H11N3S/c1-8-2-4-9(5-3-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey:
HOZZBLHTOQAIBU-UHFFFAOYSA-N

Cite this record

CBID:239882 http://www.chembase.cn/molecule-239882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
IUPAC Traditional name
3-{[(4-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
Synonyms
3-{[(4-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
3-[(4-Methylbenzyl)thio]-1H-1,2,4-triazole
3-[(4-甲基苄基)硫代]-1H-1,2,4-三唑
CAS Number
302804-66-6
MDL Number
MFCD01568301
PubChem SID
164295792
PubChem CID
719019

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 719019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.087763  H Acceptors
H Donor LogD (pH = 5.5) 3.031913 
LogD (pH = 7.4) 3.0233881  Log P 3.0320299 
Molar Refractivity 61.3274 cm3 Polarizability 22.52982 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.943 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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