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3-cyclopropyl-5-[2-(4-methylbenzenesulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
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ChemBase ID:
341286
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Molecular Formular:
C16H18F3N3O2S
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Molecular Mass:
373.3932296
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Monoisotopic Mass:
373.10718249
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SMILES and InChIs
SMILES:
n1c(nn(c1CCS(=O)(=O)c1ccc(cc1)C)CC(F)(F)F)C1CC1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)CCc1nc(nn1CC(F)(F)F)C1CC1
InChI:
InChI=1S/C16H18F3N3O2S/c1-11-2-6-13(7-3-11)25(23,24)9-8-14-20-15(12-4-5-12)21-22(14)10-16(17,18)19/h2-3,6-7,12H,4-5,8-10H2,1H3
InChIKey:
NIHKZEFRTSUFFB-UHFFFAOYSA-N
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Cite this record
CBID:341286 http://www.chembase.cn/molecule-341286.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-cyclopropyl-5-[2-(4-methylbenzenesulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
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IUPAC Traditional name
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3-cyclopropyl-5-[2-(4-methylbenzenesulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
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Synonyms
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3-cyclopropyl-5-{2-[(4-methylphenyl)sulfonyl]ethyl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
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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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19.21152
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.4009616
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LogD (pH = 7.4)
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3.4010074
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Log P
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3.4010081
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Molar Refractivity
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99.21 cm3
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Polarizability
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33.135742 Å3
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Polar Surface Area
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64.85 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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0
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Log P
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2.2
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LOG S
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-3.8
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Polar Surface Area
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64.85 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent