1-(thiophen-3-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 836917
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: n1cnn(c1)CCN1CCN(Cc2cscc2)CC1
• Canonical SMILES: c1scc(c1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H19N5S/c1-8-19-10-13(1)9-17-4-2-16(3-5-17)6-7-18-12-14-11-15-18/h1,8,10-12H,2-7,9H2
• InChIKey: RBWGGGUBZJEPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2931933
• LogD (pH = 7.4): 0.4586341
• Log P: 1.0852654
• Molar Refractivity: 89.9231 cm^3
• Polarizability: 29.635454 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.17
• LOG S: -0.07
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5