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

• ChemBase ID: 851667
• Molecular Formular: C17H15N5S
• Molecular Mass: 321.3995
• Monoisotopic Mass: 321.10481651
• SMILES: c1(n(Cc2c(n3ncnc3)cccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1ccccc1n1cncn1
• InChI: InChI=1S/C17H15N5S/c1-13-6-9-23-16(13)17-19-7-8-21(17)10-14-4-2-3-5-15(14)22-12-18-11-20-22/h2-9,11-12H,10H2,1H3
• InChIKey: HZWPOEJAIQEPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2583396
• LogD (pH = 7.4): 3.5127697
• Log P: 3.5175636
• Molar Refractivity: 103.0906 cm^3
• Polarizability: 35.379307 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -3.64
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4