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

• ChemBase ID: 40902
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: c12n(nc(n1)S)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)S
• InChI: InChI=1S/C7H8N4S/c1-4-3-5(2)11-6(8-4)9-7(12)10-11/h3H,1-2H3,(H,10,12)
• InChIKey: PZXUJTDXOFHNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
• IUPAC Traditional name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
• Synonyms: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol; 5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-ylhydrosulfide

Database IDs

• CAS Number: 51646-17-4
• MDL Number: MFCD00068128
• PubChem SID: 162045665
• PubChem CID: 717191

CALCULATED PROPERTIES

• Acid pKa: 9.23526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3154001
• LogD (pH = 7.4): 1.3094146
• Log P: 1.3154773
• Molar Refractivity: 61.3019 cm^3
• Polarizability: 18.138977 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 °C; 256°C
• Hydrophobicity(logP): 1.838

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%