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4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride
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ChemBase ID:
270255
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Molecular Formular:
C10H10ClN3O2S
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Molecular Mass:
271.7233
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Monoisotopic Mass:
271.01822526
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SMILES and InChIs
SMILES:
c1([nH]cnn1)SCc1ccc(C(=O)O)cc1.Cl
Canonical SMILES:
OC(=O)c1ccc(cc1)CSc1nnc[nH]1.Cl
InChI:
InChI=1S/C10H9N3O2S.ClH/c14-9(15)8-3-1-7(2-4-8)5-16-10-11-6-12-13-10;/h1-4,6H,5H2,(H,14,15)(H,11,12,13);1H
InChIKey:
CLZQKDHIARPVOY-UHFFFAOYSA-N
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Cite this record
CBID:270255 http://www.chembase.cn/molecule-270255.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride
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IUPAC Traditional name
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4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride
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Synonyms
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4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.0707865
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.038786374
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LogD (pH = 7.4)
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-1.6481677
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Log P
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1.3983738
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Molar Refractivity
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63.3792 cm3
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Polarizability
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23.133377 Å3
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Polar Surface Area
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78.87 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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1.244
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent