1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 531216
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(nnn(c1)Cc1c(n2c(ncc2)C)cccc1)c1nccs1
• Canonical SMILES: Cc1nccn1c1ccccc1Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C16H14N6S/c1-12-17-6-8-22(12)15-5-3-2-4-13(15)10-21-11-14(19-20-21)16-18-7-9-23-16/h2-9,11H,10H2,1H3
• InChIKey: AAPPKTUGAVSQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7487288
• LogD (pH = 7.4): 2.56677
• Log P: 2.7003458
• Molar Refractivity: 120.2581 cm^3
• Polarizability: 34.537785 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.63
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4