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

• ChemBase ID: 235958
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c12c(nn[nH]c1=O)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)[nH]nn2
• InChI: InChI=1S/C6H5N3OS/c1-3-2-4-5(10)7-9-8-6(4)11-3/h2H,1H3,(H,7,8,10)
• InChIKey: QQLBXBAEGWPTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369803
• PubChem SID: 164291868
• PubChem CID: 71755611

CALCULATED PROPERTIES

• Acid pKa: 10.519065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3812792
• LogD (pH = 7.4): 2.3809905
• Log P: 2.381283
• Molar Refractivity: 44.5031 cm^3
• Polarizability: 14.689296 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.983

Product Information

• Purity: 95%