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N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
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ChemBase ID:
450226
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Molecular Formular:
C13H15ClN4O2S
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Molecular Mass:
326.8018
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Monoisotopic Mass:
326.06042442
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SMILES and InChIs
SMILES:
n1c([nH]nc1C)SCC(=O)NCC(c1c(Cl)cccc1)O
Canonical SMILES:
O=C(CSc1[nH]nc(n1)C)NCC(c1ccccc1Cl)O
InChI:
InChI=1S/C13H15ClN4O2S/c1-8-16-13(18-17-8)21-7-12(20)15-6-11(19)9-4-2-3-5-10(9)14/h2-5,11,19H,6-7H2,1H3,(H,15,20)(H,16,17,18)
InChIKey:
IAAHVQIIWLNZDR-UHFFFAOYSA-N
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Cite this record
CBID:450226 http://www.chembase.cn/molecule-450226.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
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IUPAC Traditional name
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N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Synonyms
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N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.3087435
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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1.7767652
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LogD (pH = 7.4)
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1.728409
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Log P
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1.777433
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Molar Refractivity
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84.1071 cm3
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Polarizability
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31.818375 Å3
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Polar Surface Area
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90.9 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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1.66
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LOG S
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-3.0
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Polar Surface Area
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90.9 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent