3-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-ol

• ChemBase ID: 144347
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: c1c(cn2c(n1)ncn2)CCCO
• Canonical SMILES: OCCCc1cnc2n(c1)ncn2
• InChI: InChI=1S/C8H10N4O/c13-3-1-2-7-4-9-8-10-6-11-12(8)5-7/h4-6,13H,1-3H2
• InChIKey: IQKLNRWUTAAYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-ol
• IUPAC Traditional name: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-ol
• Synonyms: 3-[1,2,4]Triazolo[1,5-a]pyrimidin-6-ylpropan-1-ol; 3-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylpropan-1-ol

Database IDs

• CAS Number: 85599-32-2
• MDL Number: MFCD08059792
• PubChem SID: 162238562
• PubChem CID: 15578993

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.963242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17843087
• LogD (pH = 7.4): 0.17843267
• Log P: 0.17843269
• Molar Refractivity: 59.7768 cm^3
• Polarizability: 17.622671 Å^3
• Polar Surface Area: 63.31 Å^2

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10N4O

DETAILS

Sigma Aldrich - CBR01087

Analysis Note
may contain trace amounts of sodium acetate
Other Notes
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Legal Information
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