3-benzyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 586334
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1c([nH]nc1Cc1ccccc1)Cn1ncnc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)Cn1cncn1
• InChI: InChI=1S/C12H12N6/c1-2-4-10(5-3-1)6-11-15-12(17-16-11)7-18-9-13-8-14-18/h1-5,8-9H,6-7H2,(H,15,16,17)
• InChIKey: NTZMUMXMMMONTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.56201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4340605
• LogD (pH = 7.4): 1.4066701
• Log P: 1.4347564
• Molar Refractivity: 80.2829 cm^3
• Polarizability: 24.89805 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -1.94
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4