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307545-27-3 molecular structure
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3-{[(3-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole

ChemBase ID: 42381
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
n1c(n[nH]c1)SCc1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)CSc1n[nH]cn1
InChI:
InChI=1S/C10H11N3S/c1-8-3-2-4-9(5-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey:
SNOLZXFLVLBGMX-UHFFFAOYSA-N

Cite this record

CBID:42381 http://www.chembase.cn/molecule-42381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(3-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
IUPAC Traditional name
3-{[(3-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
Synonyms
3-Methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
3-[(3-Methylbenzyl)thio]-1H-1,2,4-triazole
3-[(3-甲基苄基)硫代]-1H-1,2,4-三唑
CAS Number
307545-27-3
MDL Number
MFCD01568454
PubChem SID
162047144
PubChem CID
675234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 675234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.087762  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 22.529852 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)
Melting Point
54 - 55 °C expand Show data source
54.6-55.8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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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