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

• ChemBase ID: 35791
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: c12n(c(cc(n2)C)C)c(nn1)S
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2S
• InChI: InChI=1S/C7H8N4S/c1-4-3-5(2)11-6(8-4)9-10-7(11)12/h3H,1-2H3,(H,10,12)
• InChIKey: YINCJELKAOSUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41266-80-2
• MDL Number: MFCD01945125
• PubChem SID: 160999098
• PubChem CID: 705426

CALCULATED PROPERTIES

• Acid pKa: 7.681477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.047518782
• LogD (pH = 7.4): -0.21904497
• Log P: -0.044768084
• Molar Refractivity: 52.2301 cm^3
• Polarizability: 18.142502 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%