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(2E)-3-(2-chlorophenyl)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)prop-2-enamide

ChemBase ID: 320836
Molecular Formular: C17H21ClN4OS
Molecular Mass: 364.89284
Monoisotopic Mass: 364.11245999
SMILES and InChIs

SMILES:
n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCC(C)C)C
Canonical SMILES:
CC(CSc1nnc(n1C)CNC(=O)/C=C/c1ccccc1Cl)C
InChI:
InChI=1S/C17H21ClN4OS/c1-12(2)11-24-17-21-20-15(22(17)3)10-19-16(23)9-8-13-6-4-5-7-14(13)18/h4-9,12H,10-11H2,1-3H3,(H,19,23)/b9-8+
InChIKey:
PHCJOIMHIQKAGH-CMDGGOBGSA-N

Cite this record

CBID:320836 http://www.chembase.cn/molecule-320836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2-chlorophenyl)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)prop-2-enamide
IUPAC Traditional name
(2E)-3-(2-chlorophenyl)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)prop-2-enamide
Synonyms
(2E)-3-(2-chlorophenyl)-N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acrylamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11061014 external link Add to cart
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 14.549273  H Acceptors
H Donor LogD (pH = 5.5) 3.5522196 
LogD (pH = 7.4) 3.5522504  Log P 3.5522506 
Molar Refractivity 102.6165 cm3 Polarizability 38.337563 Å3
Polar Surface Area 59.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.91  LOG S -6.41 
Polar Surface Area 59.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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