1-[2-(4H-1,2,4-triazol-4-ylmethyl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 350899
• Molecular Formular: C11H10N6
• Molecular Mass: 226.2373
• Monoisotopic Mass: 226.09669435
• SMILES: n1(ncnc1)c1c(Cn2cnnc2)cccc1
• Canonical SMILES: n1ncn(c1)Cc1ccccc1n1ncnc1
• InChI: InChI=1S/C11H10N6/c1-2-4-11(17-7-12-6-15-17)10(3-1)5-16-8-13-14-9-16/h1-4,6-9H,5H2
• InChIKey: ZAGJVQDOVQVJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24141875
• LogD (pH = 7.4): 0.24176773
• Log P: 0.24177217
• Molar Refractivity: 66.2741 cm^3
• Polarizability: 23.811754 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -2.24
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3