N,N-dimethyl-3-(3-phenylphenyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 779957
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: n1c([nH]nc1c1cc(c2ccccc2)ccc1)N(C)C
• Canonical SMILES: CN(c1[nH]nc(n1)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4/c1-20(2)16-17-15(18-19-16)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,17,18,19)
• InChIKey: YFBJUFUXMMUYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-(3-phenylphenyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: N,N-dimethyl-5-(3-phenylphenyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-biphenyl-3-yl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.010695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5399323
• LogD (pH = 7.4): 4.5390506
• Log P: 4.5400853
• Molar Refractivity: 93.3687 cm^3
• Polarizability: 32.378918 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -3.9
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3