5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

• ChemBase ID: 256481
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: n12c(nnc2S)cc(nc1C)C
• Canonical SMILES: Cc1nc(C)n2c(c1)nnc2S
• InChI: InChI=1S/C7H8N4S/c1-4-3-6-9-10-7(12)11(6)5(2)8-4/h3H,1-2H3,(H,10,12)
• InChIKey: DHCHLVYABLHAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-thiol
• IUPAC Traditional name: 5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-thiol
• Synonyms: 5,7-dimethyl[1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

Database IDs

• MDL Number: MFCD09880773
• PubChem SID: 164312391
• PubChem CID: 33701731

CALCULATED PROPERTIES

• Acid pKa: 7.557477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38857922
• LogD (pH = 7.4): -0.5858621
• Log P: -0.3673643
• Molar Refractivity: 50.8639 cm^3
• Polarizability: 18.13114 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%