1-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 846318
• Molecular Formular: C17H15N7
• Molecular Mass: 317.3479
• Monoisotopic Mass: 317.13889352
• SMILES: n1(nnnc1C)c1cc(c2nc(n[nH]2)Cc2ccccc2)ccc1
• Canonical SMILES: Cc1nnnn1c1cccc(c1)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H15N7/c1-12-19-22-23-24(12)15-9-5-8-14(11-15)17-18-16(20-21-17)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,18,20,21)
• InChIKey: KDKDMCLAWBVFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -3.8

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.882521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.208353
• LogD (pH = 7.4): 3.090569
• Log P: 3.2101629
• Molar Refractivity: 104.743 cm^3
• Polarizability: 34.967842 Å^3
• Polar Surface Area: 85.17 Å^2