3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propan-1-ol

• ChemBase ID: 122252
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c12n(nc(n1)CCCO)c(cc(n2)C)C
• Canonical SMILES: OCCCc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C10H14N4O/c1-7-6-8(2)14-10(11-7)12-9(13-14)4-3-5-15/h6,15H,3-5H2,1-2H3
• InChIKey: HNSUEZTWRUXEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propan-1-ol
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propan-1-ol
• Synonyms: 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-ol; 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-ol

Database IDs

• MDL Number: MFCD04967214
• PubChem SID: 162216605
• PubChem CID: 4885555

CALCULATED PROPERTIES

• Acid pKa: 15.957613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92191243
• LogD (pH = 7.4): 0.92191756
• Log P: 0.9219176
• Molar Refractivity: 69.1271 cm^3
• Polarizability: 21.134398 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%