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

• ChemBase ID: 564752
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: c1(n(ncn1)CCc1ccccc1)Cn1cnnc1
• Canonical SMILES: c1ccc(cc1)CCn1ncnc1Cn1cnnc1
• InChI: InChI=1S/C13H14N6/c1-2-4-12(5-3-1)6-7-19-13(14-9-17-19)8-18-10-15-16-11-18/h1-5,9-11H,6-8H2
• InChIKey: AVJUNVUCMODSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6696383
• LogD (pH = 7.4): 0.6701085
• Log P: 0.6701145
• Molar Refractivity: 85.5104 cm^3
• Polarizability: 26.66998 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -1.6
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5