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

• ChemBase ID: 252398
• Molecular Formular: C5H4N4S
• Molecular Mass: 152.17706
• Monoisotopic Mass: 152.01566715
• SMILES: n1c2n(nc1S)cccn2
• Canonical SMILES: Sc1nn2c(n1)nccc2
• InChI: InChI=1S/C5H4N4S/c10-5-7-4-6-2-1-3-9(4)8-5/h1-3H,(H,8,10)
• InChIKey: YAVWDJFVNOVTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
• Synonyms: [1,2,4]triazolo[1,5-a]pyrimidine-2-thiol

Database IDs

• CAS Number: 66234-79-5
• MDL Number: MFCD08444303
• PubChem SID: 164308308
• PubChem CID: 12413790

CALCULATED PROPERTIES

• Acid pKa: 8.918253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.984386
• LogD (pH = 7.4): 0.97206634
• Log P: 0.98454577
• Molar Refractivity: 51.5607 cm^3
• Polarizability: 14.626323 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -1.681

Product Information

• Purity: 95%