1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 470292
• Molecular Formular: C16H14ClFN4O
• Molecular Mass: 332.7599632
• Monoisotopic Mass: 332.08401699
• SMILES: n1(c(nc(n1)C1CC1)Cc1onc(c1)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: Cc1noc(c1)Cc1nc(nn1c1cccc(c1F)Cl)C1CC1
• InChI: InChI=1S/C16H14ClFN4O/c1-9-7-11(23-21-9)8-14-19-16(10-5-6-10)20-22(14)13-4-2-3-12(17)15(13)18/h2-4,7,10H,5-6,8H2,1H3
• InChIKey: RUZYWDYCCCMQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole
• Synonyms: 1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-5-[(3-methylisoxazol-5-yl)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.816708
• LogD (pH = 7.4): 3.8167703
• Log P: 3.816771
• Molar Refractivity: 85.7122 cm^3
• Polarizability: 31.978596 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -4.5
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4