1-butyl-3-(thiophen-2-ylmethyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 385638
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: c1(nc(nn1CCCC)Cc1sccc1)c1[nH]nnc1
• Canonical SMILES: CCCCn1nc(nc1c1cnn[nH]1)Cc1cccs1
• InChI: InChI=1S/C13H16N6S/c1-2-3-6-19-13(11-9-14-18-16-11)15-12(17-19)8-10-5-4-7-20-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,16,18)
• InChIKey: DNXJPVYYCLSINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-(thiophen-2-ylmethyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-3-(thiophen-2-ylmethyl)-5-(3H-1,2,3-triazol-4-yl)-1,2,4-triazole
• Synonyms: 5-[1-butyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9375143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8812163
• LogD (pH = 7.4): 2.3392768
• Log P: 2.8963544
• Molar Refractivity: 101.2688 cm^3
• Polarizability: 29.773369 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.77
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6