4-(1-methyl-1H-imidazol-2-yl)-1-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole

• ChemBase ID: 499286
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(nnn(c1)Cc1c(ncs1)c1ccccc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1scnc1c1ccccc1
• InChI: InChI=1S/C16H14N6S/c1-21-8-7-17-16(21)13-9-22(20-19-13)10-14-15(18-11-23-14)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
• InChIKey: SSIYIFNCOUXXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)-1-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole
• Synonyms: 4-(1-methyl-1H-imidazol-2-yl)-1-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0159943
• LogD (pH = 7.4): 3.083885
• Log P: 3.0848377
• Molar Refractivity: 110.2688 cm^3
• Polarizability: 35.191837 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: 1.59
• LOG S: -2.91
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4