3-[3-(cyclopropylmethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 616074
• Molecular Formular: C14H20N6O2S2
• Molecular Mass: 368.4776
• Monoisotopic Mass: 368.10891591
• SMILES: n1(c(nc(n1)CC1CC1)CSc1n(cnn1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cn1cnnc1SCc1nc(nn1C1CCS(=O)(=O)C1)CC1CC1
• InChI: InChI=1S/C14H20N6O2S2/c1-19-9-15-17-14(19)23-7-13-16-12(6-10-2-3-10)18-20(13)11-4-5-24(21,22)8-11/h9-11H,2-8H2,1H3
• InChIKey: PTTSWIVNUKFDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopropylmethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(cyclopropylmethyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(cyclopropylmethyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.20072082
• LogD (pH = 7.4): -0.20056094
• Log P: -0.2005589
• Molar Refractivity: 105.6723 cm^3
• Polarizability: 35.937542 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.23
• LOG S: -3.0
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 6