5-methyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

• ChemBase ID: 113312
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: c12n(c(cc(=O)[nH]1)C)c(nn2)S
• Canonical SMILES: Cc1cc(=O)[nH]c2n1c(S)nn2
• InChI: InChI=1S/C6H6N4OS/c1-3-2-4(11)7-5-8-9-6(12)10(3)5/h2H,1H3,(H,9,12)(H,7,8,11)
• InChIKey: HCODANNGUOSOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• IUPAC Traditional name: 5-methyl-3-sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• Synonyms: 3-Mercapto-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

Database IDs

• CAS Number: 91184-07-5
• MDL Number: MFCD01848715
• PubChem SID: 162099250
• PubChem CID: 854647

CALCULATED PROPERTIES

• Acid pKa: 7.36694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31011045
• LogD (pH = 7.4): 0.0147436615
• Log P: 0.31574896
• Molar Refractivity: 50.1283 cm^3
• Polarizability: 17.07798 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.89

Product Information

• Purity: 95+%