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3-cyclopropyl-5-[2-(4-methylbenzenesulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

ChemBase ID: 341286
Molecular Formular: C16H18F3N3O2S
Molecular Mass: 373.3932296
Monoisotopic Mass: 373.10718249
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

Cite this record

CBID:341286 http://www.chembase.cn/molecule-341286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclopropyl-5-[2-(4-methylbenzenesulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
IUPAC Traditional name
3-cyclopropyl-5-[2-(4-methylbenzenesulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
Synonyms
3-cyclopropyl-5-{2-[(4-methylphenyl)sulfonyl]ethyl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.21152  H Acceptors
H Donor LogD (pH = 5.5) 3.4009616 
LogD (pH = 7.4) 3.4010074  Log P 3.4010081 
Molar Refractivity 99.21 cm3 Polarizability 33.135742 Å3
Polar Surface Area 64.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.2  LOG S -3.8 
Polar Surface Area 64.85 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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