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

• ChemBase ID: 707734
• Molecular Formular: C16H15N5S
• Molecular Mass: 309.3888
• Monoisotopic Mass: 309.10481651
• SMILES: c1(c2n(CCc3n(cnn3)C)ccn2)sc2c(c1)cccc2
• Canonical SMILES: Cn1cnnc1CCn1ccnc1c1cc2c(s1)cccc2
• InChI: InChI=1S/C16H15N5S/c1-20-11-18-19-15(20)6-8-21-9-7-17-16(21)14-10-12-4-2-3-5-13(12)22-14/h2-5,7,9-11H,6,8H2,1H3
• InChIKey: LZBFGVRZCGWDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(1-benzothiophen-2-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{2-[2-(1-benzothiophen-2-yl)imidazol-1-yl]ethyl}-4-methyl-1,2,4-triazole
• Synonyms: 3-{2-[2-(1-benzothien-2-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9002903
• LogD (pH = 7.4): 2.1506844
• Log P: 2.1553597
• Molar Refractivity: 98.842 cm^3
• Polarizability: 34.408638 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: 3.07
• LOG S: -4.08
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4