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

• ChemBase ID: 412714
• Molecular Formular: C10H8FN7
• Molecular Mass: 245.2158232
• Monoisotopic Mass: 245.08252151
• SMILES: n1(c(nnc1)Cc1nnn[nH]1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1cnnc1Cc1nnn[nH]1
• InChI: InChI=1S/C10H8FN7/c11-7-3-1-2-4-8(7)18-6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,13,14,16,17)
• InChIKey: DICTZJUCVTZMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5590334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3948318
• LogD (pH = 7.4): -1.0780885
• Log P: 0.50939983
• Molar Refractivity: 75.3394 cm^3
• Polarizability: 22.719954 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -1.54
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3