[1,2,4]triazolo[1,5-c]pyrimidin-5-ol

• ChemBase ID: 64504
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: n12c(nccc1ncn2)O
• Canonical SMILES: Oc1nccc2n1ncn2
• InChI: InChI=1S/C5H4N4O/c10-5-6-2-1-4-7-3-8-9(4)5/h1-3H,(H,6,10)
• InChIKey: JDPCCIANHKTFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-c]pyrimidin-5-ol
• IUPAC Traditional name: [1,2,4]triazolo[1,5-c]pyrimidin-5-ol
• Synonyms: 6H-[1,2,4]Triazolo[1,5-c]pyrimidin-5-one

Database IDs

• CAS Number: 76044-31-0
• MDL Number: MFCD09839071
• PubChem SID: 162030243
• PubChem CID: 12603812

CALCULATED PROPERTIES

• Polarizability: 12.210796 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.203038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3468424
• LogD (pH = 7.4): 0.34042907
• Log P: 0.34713766
• Molar Refractivity: 44.4019 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%