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

• ChemBase ID: 556193
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: n1(c(nnc1SCC1OCCC1)CN(C/C(=C/C)/C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(C/C(=C/C)/C)C
• InChI: InChI=1S/C17H28N4OS/c1-5-9-21-16(12-20(4)11-14(3)6-2)18-19-17(21)23-13-15-8-7-10-22-15/h5-6,15H,1,7-13H2,2-4H3/b14-6+
• InChIKey: ZJSOBHLUMIKGQT-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6873479
• LogD (pH = 7.4): 2.6486504
• Log P: 2.69643
• Molar Refractivity: 100.9664 cm^3
• Polarizability: 37.962864 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -3.28
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9