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1-[(2-chlorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
470111
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Molecular Formular:
C14H17ClN4OS
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Molecular Mass:
324.82898
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Monoisotopic Mass:
324.08115986
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SMILES and InChIs
SMILES:
c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCCSC
Canonical SMILES:
CSCCCNC(=O)c1nnn(c1)Cc1ccccc1Cl
InChI:
InChI=1S/C14H17ClN4OS/c1-21-8-4-7-16-14(20)13-10-19(18-17-13)9-11-5-2-3-6-12(11)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,20)
InChIKey:
JYMHJUKLWGVDCZ-UHFFFAOYSA-N
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Cite this record
CBID:470111 http://www.chembase.cn/molecule-470111.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2-chlorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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1-[(2-chlorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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1-(2-chlorobenzyl)-N-[3-(methylthio)propyl]-1H-1,2,3-triazole-4-carboxamide
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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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11.722498
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.8171506
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LogD (pH = 7.4)
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2.8171325
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Log P
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2.8171508
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Molar Refractivity
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98.1762 cm3
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Polarizability
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32.787018 Å3
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Polar Surface Area
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59.81 Å2
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Rotatable Bonds
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7
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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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1
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Log P
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2.4
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LOG S
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-4.74
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Polar Surface Area
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59.81 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