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162103787 molecular structure
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4-amino-5-{[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71897
Molecular Formular: C11H9F3N6S
Molecular Mass: 314.2895696
Monoisotopic Mass: 314.05614998
SMILES and InChIs

SMILES:
n1(c(nnc1Cn1c(nc2c1cccc2)C(F)(F)F)S)N
Canonical SMILES:
Nn1c(S)nnc1Cn1c2ccccc2nc1C(F)(F)F
InChI:
InChI=1S/C11H9F3N6S/c12-11(13,14)9-16-6-3-1-2-4-7(6)19(9)5-8-17-18-10(21)20(8)15/h1-4H,5,15H2,(H,18,21)
InChIKey:
FZVQLIXYZOKOBY-UHFFFAOYSA-N

Cite this record

CBID:71897 http://www.chembase.cn/molecule-71897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-{[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-{[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]methyl}-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
PubChem SID
162103787
PubChem CID
56763763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56763763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.076078  H Acceptors
H Donor LogD (pH = 5.5) 1.2575079 
LogD (pH = 7.4) 0.8096398  Log P 1.2691495 
Molar Refractivity 75.8046 cm3 Polarizability 27.300024 Å3
Polar Surface Area 74.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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