11-methyl-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 247919
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c12c(c3c(s1)CC(CC3)C)c(=O)[nH]nn2
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)[nH]nn1
• InChI: InChI=1S/C10H11N3OS/c1-5-2-3-6-7(4-5)15-10-8(6)9(14)11-13-12-10/h5H,2-4H2,1H3,(H,11,12,14)
• InChIKey: VYAIMKYQYSEKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-8-thia-4,5,6-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-methyl-8-thia-4,5,6-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one

Database IDs

• MDL Number: MFCD03621856
• PubChem SID: 164303829
• PubChem CID: 2792869

CALCULATED PROPERTIES

• Acid pKa: 10.743911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6071327
• LogD (pH = 7.4): 3.6069605
• Log P: 3.6071348
• Molar Refractivity: 61.4157 cm^3
• Polarizability: 21.18214 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%