3-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 639827
• Molecular Formular: C11H15N5O2S
• Molecular Mass: 281.3341
• Monoisotopic Mass: 281.09464575
• SMILES: c1(nnn(c1)CC1CS(=O)(=O)CC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H15N5O2S/c1-15-4-3-12-11(15)10-7-16(14-13-10)6-9-2-5-19(17,18)8-9/h3-4,7,9H,2,5-6,8H2,1H3
• InChIKey: XUXCBBOSHCZQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.79
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -2.08

JChem

• Molar Refractivity: 91.8477 cm^3
• Polarizability: 27.832827 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.63517684
• LogD (pH = 7.4): -0.56726456
• Log P: -0.5663112