1-[2-(phenylsulfanyl)ethyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 509897
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: n1cnn(c1)CCN1CCN(CC1)CCSc1ccccc1
• Canonical SMILES: c1ccc(cc1)SCCN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H23N5S/c1-2-4-16(5-3-1)22-13-12-20-8-6-19(7-9-20)10-11-21-15-17-14-18-21/h1-5,14-15H,6-13H2
• InChIKey: MSINJTBSSVIIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(phenylsulfanyl)ethyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(phenylsulfanyl)ethyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[2-(phenylthio)ethyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6477223
• LogD (pH = 7.4): 1.1073791
• Log P: 1.750603
• Molar Refractivity: 105.2558 cm^3
• Polarizability: 35.87224 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -1.46
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7