(S)-(2-chlorophenyl)[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanamine

• ChemBase ID: 575577
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)[C@H](c1c(Cl)cccc1)N
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1[C@H](c1ccccc1Cl)N)C
• InChI: InChI=1S/C17H17ClN4O/c1-11-20-17(16(19)14-5-3-4-6-15(14)18)22(21-11)12-7-9-13(23-2)10-8-12/h3-10,16H,19H2,1-2H3/t16-/m0/s1
• InChIKey: MYSILZKPDHDYDS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-(2-chlorophenyl)[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanamine
• IUPAC Traditional name: (S)-(2-chlorophenyl)[2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
• Synonyms: (S)-1-(2-chlorophenyl)-1-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6481955
• LogD (pH = 7.4): 3.1659958
• Log P: 3.4038987
• Molar Refractivity: 91.6445 cm^3
• Polarizability: 35.619083 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -3.63
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4