3-cyclopropyl-5-[3-(thiophen-2-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 497193
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1c(n[nH]c1CCCc1sccc1)C1CC1
• Canonical SMILES: C(Cc1[nH]nc(n1)C1CC1)Cc1cccs1
• InChI: InChI=1S/C12H15N3S/c1(3-10-4-2-8-16-10)5-11-13-12(15-14-11)9-6-7-9/h2,4,8-9H,1,3,5-7H2,(H,13,14,15)
• InChIKey: OXUYMCGEBDNRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[3-(thiophen-2-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[3-(thiophen-2-yl)propyl]-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[3-(2-thienyl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.415605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.629776
• LogD (pH = 7.4): 3.6300473
• Log P: 3.630463
• Molar Refractivity: 66.3516 cm^3
• Polarizability: 24.586864 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.8
• LOG S: -2.44
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5