5-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine

• ChemBase ID: 697468
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1(c(ncn1)c1cnc(nc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1c1cnc(nc1)C
• InChI: InChI=1S/C14H13N5O/c1-10-15-7-11(8-16-10)14-17-9-18-19(14)12-5-3-4-6-13(12)20-2/h3-9H,1-2H3
• InChIKey: ASGNNKHUUMNRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6782085
• LogD (pH = 7.4): 1.6782627
• Log P: 1.6782634
• Molar Refractivity: 86.4473 cm^3
• Polarizability: 29.295996 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -2.82
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3