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

• ChemBase ID: 503751
• Molecular Formular: C11H10N6
• Molecular Mass: 226.2373
• Monoisotopic Mass: 226.09669435
• SMILES: n1c(n[nH]c1Cn1cnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)Cn1cnnc1
• InChI: InChI=1S/C11H10N6/c1-2-4-9(5-3-1)11-14-10(15-16-11)6-17-7-12-13-8-17/h1-5,7-8H,6H2,(H,14,15,16)
• InChIKey: NAWVREJBBFLMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8230591
• LogD (pH = 7.4): 0.81982064
• Log P: 0.82338977
• Molar Refractivity: 76.3379 cm^3
• Polarizability: 23.816769 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.34
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3