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

• ChemBase ID: 115108
• Molecular Formular: C8H10N4OS
• Molecular Mass: 210.2562
• Monoisotopic Mass: 210.05753196
• SMILES: c12n(c(cc(=O)[nH]1)CCC)c(nn2)S
• Canonical SMILES: CCCc1cc(=O)[nH]c2n1c(S)nn2
• InChI: InChI=1S/C8H10N4OS/c1-2-3-5-4-6(13)9-7-10-11-8(14)12(5)7/h4H,2-3H2,1H3,(H,11,14)(H,9,10,13)
• InChIKey: CBZPNQRLEKGATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• IUPAC Traditional name: 5-propyl-3-sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• Synonyms: 3-mercapto-5-propyl[1,2,4]triazolo[4,3-{a}]pyrimidin-7(8{H})-one

Database IDs

• MDL Number: MFCD11986382
• PubChem SID: 162099864
• PubChem CID: 33676525

CALCULATED PROPERTIES

• Log P: 1.28284
• Molar Refractivity: 59.2533 cm^3
• Polarizability: 20.731798 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.5711136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2793074
• LogD (pH = 7.4): 1.0695772

PROPERTIES

Physical Property

• Partition Coefficient: 1.807

Product Information

• Purity: 95+%