5-[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridin-2-amine

• ChemBase ID: 553442
• Molecular Formular: C16H14ClN5
• Molecular Mass: 311.76886
• Monoisotopic Mass: 311.09377315
• SMILES: n1(c(nc(n1)C1CC1)c1cnc(cc1)N)c1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(cn1)c1nc(nn1c1ccccc1Cl)C1CC1
• InChI: InChI=1S/C16H14ClN5/c17-12-3-1-2-4-13(12)22-16(11-7-8-14(18)19-9-11)20-15(21-22)10-5-6-10/h1-4,7-10H,5-6H2,(H2,18,19)
• InChIKey: TUDITESIEVGINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: 5-[2-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]pyridin-2-amine
• Synonyms: 5-[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.44463
• LogD (pH = 7.4): 3.7728887
• Log P: 3.779355
• Molar Refractivity: 98.3808 cm^3
• Polarizability: 33.623577 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.5
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3