1-(2-methoxyphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 397281
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: n1(c(ncn1)Cn1nncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1Cn1nncc1
• InChI: InChI=1S/C12H12N6O/c1-19-11-5-3-2-4-10(11)18-12(13-9-15-18)8-17-7-6-14-16-17/h2-7,9H,8H2,1H3
• InChIKey: CSXKBNLCCPHTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-methoxyphenyl)-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0594287
• LogD (pH = 7.4): 1.0594963
• Log P: 1.0594972
• Molar Refractivity: 81.257 cm^3
• Polarizability: 26.342842 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -1.95
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 4