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N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

ChemBase ID: 450226
Molecular Formular: C13H15ClN4O2S
Molecular Mass: 326.8018
Monoisotopic Mass: 326.06042442
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

Cite this record

CBID:450226 http://www.chembase.cn/molecule-450226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
IUPAC Traditional name
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
Synonyms
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.3087435  H Acceptors
H Donor LogD (pH = 5.5) 1.7767652 
LogD (pH = 7.4) 1.728409  Log P 1.777433 
Molar Refractivity 84.1071 cm3 Polarizability 31.818375 Å3
Polar Surface Area 90.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.66  LOG S -3.0 
Polar Surface Area 90.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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