5,6-dimethyl-3H,4H-thieno[2,3-d][1,2,3]triazin-4-one

• ChemBase ID: 237388
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c12c(c(c(s1)C)C)c(=O)[nH]nn2
• Canonical SMILES: Cc1sc2c(c1C)c(=O)[nH]nn2
• InChI: InChI=1S/C7H7N3OS/c1-3-4(2)12-7-5(3)6(11)8-10-9-7/h1-2H3,(H,8,9,11)
• InChIKey: LBNCCMAHONWTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3H,4H-thieno[2,3-d][1,2,3]triazin-4-one
• IUPAC Traditional name: 5,6-dimethyl-3H-thieno[2,3-d][1,2,3]triazin-4-one
• Synonyms: 5,6-dimethyl-3H,4H-thieno[2,3-d][1,2,3]triazin-4-one

Database IDs

• MDL Number: MFCD07656444
• PubChem SID: 164293298
• PubChem CID: 7453679

CALCULATED PROPERTIES

• Log P: 2.8947043
• Molar Refractivity: 49.5443 cm^3
• Polarizability: 16.425486 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.798246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8947024
• LogD (pH = 7.4): 2.8945506

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%