1-(2-chlorophenyl)-2-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol

• ChemBase ID: 402328
• Molecular Formular: C17H14ClN7O
• Molecular Mass: 367.79236
• Monoisotopic Mass: 367.09483578
• SMILES: n1nc(cn1CC(c1c(Cl)cccc1)O)c1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: OC(c1ccccc1Cl)Cn1nnc(c1)c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H14ClN7O/c18-14-4-2-1-3-13(14)16(26)10-25-9-15(19-24-25)11-5-7-12(8-6-11)17-20-22-23-21-17/h1-9,16,26H,10H2,(H,20,21,22,23)
• InChIKey: RYXYFOBVKCPGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,3-triazol-1-yl}ethanol
• Synonyms: 1-(2-chlorophenyl)-2-{4-[4-(2H-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4269347
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.489881
• LogD (pH = 7.4): 3.2184033
• Log P: 3.494846
• Molar Refractivity: 120.8247 cm^3
• Polarizability: 38.23015 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.5
• LOG S: -4.02
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5