N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

• ChemBase ID: 382084
• Molecular Formular: C11H20N4S2
• Molecular Mass: 272.4333
• Monoisotopic Mass: 272.11293866
• SMILES: n1(c(nnc1)CCNC1CSCCSC1)CC
• Canonical SMILES: CCn1cnnc1CCNC1CSCCSC1
• InChI: InChI=1S/C11H20N4S2/c1-2-15-9-13-14-11(15)3-4-12-10-7-16-5-6-17-8-10/h9-10,12H,2-8H2,1H3
• InChIKey: AGWDVPZJZNPVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7968175
• LogD (pH = 7.4): -1.4284536
• Log P: 0.29694572
• Molar Refractivity: 78.5081 cm^3
• Polarizability: 29.601133 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.11
• LOG S: -0.27
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5