1-cyclohexyl-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 841125
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)C1CCCCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24N4O3S/c1-2-9-19(14-8-10-24(22,23)12-14)16(21)15-11-20(18-17-15)13-6-4-3-5-7-13/h2,11,13-14H,1,3-10,12H2
• InChIKey: NEPWBUKEQRXHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-allyl-1-cyclohexyl-N-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0146767
• LogD (pH = 7.4): 1.0146768
• Log P: 1.0146768
• Molar Refractivity: 102.5461 cm^3
• Polarizability: 35.510284 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.26
• LOG S: -2.61
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 5