1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 453300
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: n1(c(nc(n1)C)C1NCC=C1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1C1C=CCN1)C
• InChI: InChI=1S/C14H15ClN4/c1-9-8-11(15)5-6-13(9)19-14(17-10(2)18-19)12-4-3-7-16-12/h3-6,8,12,16H,7H2,1-2H3
• InChIKey: GETSAYXWDGMBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1,2,4-triazole
• Synonyms: 1-(4-chloro-2-methylphenyl)-5-(2,5-dihydro-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6991791
• LogD (pH = 7.4): 2.4478397
• Log P: 3.1343641
• Molar Refractivity: 78.7341 cm^3
• Polarizability: 29.818865 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.05
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2