3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine

• ChemBase ID: 382407
• Molecular Formular: C20H28N4S
• Molecular Mass: 356.52812
• Monoisotopic Mass: 356.20346792
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(C/C(=C/C)/C)CCC1)C
• Canonical SMILES: C/C=C(/CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1)\C
• InChI: InChI=1S/C20H28N4S/c1-4-16(2)13-24-12-8-11-18(14-24)19-21-22-20(23(19)3)25-15-17-9-6-5-7-10-17/h4-7,9-10,18H,8,11-15H2,1-3H3/b16-4+
• InChIKey: BZXQELPIKNLFSU-AYSLTRBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• Synonyms: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methyl-2-buten-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.584656
• LogD (pH = 7.4): 3.3581445
• Log P: 4.1780066
• Molar Refractivity: 110.1509 cm^3
• Polarizability: 41.440487 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -5.76
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6