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26028-64-8 molecular structure
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5-(3-chlorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 44246
Molecular Formular: C12H14ClN3S
Molecular Mass: 267.77766
Monoisotopic Mass: 267.05969614
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1cc(Cl)ccc1)CC(C)C
Canonical SMILES:
CC(Cn1c(S)nnc1c1cccc(c1)Cl)C
InChI:
InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
InChIKey:
NPNVFRBBSDZLNK-UHFFFAOYSA-N

Cite this record

CBID:44246 http://www.chembase.cn/molecule-44246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-chlorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-thiol
Synonyms
5-(3-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
CAS Number
26028-64-8
MDL Number
MFCD05150471
PubChem SID
162049009
PubChem CID
3278534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3278534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.679078  H Acceptors
H Donor LogD (pH = 5.5) 3.765756 
LogD (pH = 7.4) 3.593519  Log P 3.7685754 
Molar Refractivity 85.2594 cm3 Polarizability 28.746525 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product 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
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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