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

• ChemBase ID: 403949
• Molecular Formular: C12H10N4S2
• Molecular Mass: 274.3646
• Monoisotopic Mass: 274.03468834
• SMILES: n1c(c2nc(sc2)c2sccc2)[nH]nc1C1CC1
• Canonical SMILES: c1csc(c1)c1scc(n1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H10N4S2/c1-2-9(17-5-1)12-13-8(6-18-12)11-14-10(15-16-11)7-3-4-7/h1-2,5-7H,3-4H2,(H,14,15,16)
• InChIKey: XPSWTYFPIKWNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.167987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.577458
• LogD (pH = 7.4): 3.5120366
• Log P: 3.5783715
• Molar Refractivity: 92.8726 cm^3
• Polarizability: 27.995794 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.17
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3