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134796-34-2 molecular structure
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3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole

ChemBase ID: 239706
Molecular Formular: C9H8ClN3S
Molecular Mass: 225.69792
Monoisotopic Mass: 225.01274595
SMILES and InChIs

SMILES:
n1c(n[nH]c1)SCc1ccc(Cl)cc1
Canonical SMILES:
Clc1ccc(cc1)CSc1n[nH]cn1
InChI:
InChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey:
IPYLPWUQKVUWGY-UHFFFAOYSA-N

Cite this record

CBID:239706 http://www.chembase.cn/molecule-239706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole
IUPAC Traditional name
3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole
Synonyms
3-{[(4-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazole
3-[(4-Chlorobenzyl)thio]-1H-1,2,4-triazole
3-[(4-氯苄基)硫代]-1H-1,2,4-三唑
CAS Number
134796-34-2
MDL Number
MFCD01211119
PubChem SID
164295616
PubChem CID
719011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 719011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.087763  H Acceptors
H Donor LogD (pH = 5.5) 3.1225364 
LogD (pH = 7.4) 3.1140115  Log P 3.1226532 
Molar Refractivity 61.091 cm3 Polarizability 22.644482 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)
3.157 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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