5-chloro-2-methoxy-4-(1-propyl-1H-1,2,4-triazol-5-yl)pyridine

• ChemBase ID: 706221
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: c1(c2c(cnc(c2)OC)Cl)ncnn1CCC
• Canonical SMILES: CCCn1ncnc1c1cc(OC)ncc1Cl
• InChI: InChI=1S/C11H13ClN4O/c1-3-4-16-11(14-7-15-16)8-5-10(17-2)13-6-9(8)12/h5-7H,3-4H2,1-2H3
• InChIKey: AOBVJFJMPDDSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-(1-propyl-1H-1,2,4-triazol-5-yl)pyridine
• IUPAC Traditional name: 5-chloro-2-methoxy-4-(2-propyl-1,2,4-triazol-3-yl)pyridine
• Synonyms: 5-chloro-2-methoxy-4-(1-propyl-1H-1,2,4-triazol-5-yl)pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 25.512413 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4418044
• LogD (pH = 7.4): 2.441845
• Log P: 2.4418454
• Molar Refractivity: 87.9343 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -3.38