1-{[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 682801
• Molecular Formular: C14H16FN7
• Molecular Mass: 301.3221432
• Monoisotopic Mass: 301.14512177
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)Cn1nnnc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1cnnn1)c1ccc(cc1)F)C
• InChI: InChI=1S/C14H16FN7/c1-10(2)7-13-17-14(8-21-9-16-19-20-21)22(18-13)12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: GLLTWWDWIVNZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{[2-(4-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole
• Synonyms: 1-{[1-(4-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.566719
• LogD (pH = 7.4): 2.5667603
• Log P: 2.5667608
• Molar Refractivity: 93.6273 cm^3
• Polarizability: 29.932673 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.96
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5