methyl[(2E)-2-methylbut-2-en-1-yl]{[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 819429
• Molecular Formular: C15H26N4OS
• Molecular Mass: 310.45814
• Monoisotopic Mass: 310.18273247
• SMILES: n1(c(nnc1SC)CN(C/C(=C/C)/C)C)CC1OCCC1
• Canonical SMILES: C/C=C(/CN(Cc1nnc(n1CC1CCCO1)SC)C)\C
• InChI: InChI=1S/C15H26N4OS/c1-5-12(2)9-18(3)11-14-16-17-15(21-4)19(14)10-13-7-6-8-20-13/h5,13H,6-11H2,1-4H3/b12-5+
• InChIKey: HIOLWZBQFCUEPD-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2E)-2-methylbut-2-en-1-yl]{[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: methyl[(2E)-2-methylbut-2-en-1-yl]{[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• Synonyms: (2E)-N,2-dimethyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-buten-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.21055
• LogD (pH = 7.4): 2.1764765
• Log P: 2.2248657
• Molar Refractivity: 91.6005 cm^3
• Polarizability: 34.439594 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -2.73
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6