4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}piperidine

• ChemBase ID: 255203
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: n12c(nnc1nccc2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnc2n1cccn2
• InChI: InChI=1S/C10H13N5/c1-4-12-10-14-13-9(15(10)7-1)8-2-5-11-6-3-8/h1,4,7-8,11H,2-3,5-6H2
• InChIKey: KGWWQKGVCKEOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}piperidine
• IUPAC Traditional name: 4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}piperidine
• Synonyms: 4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}piperidine

Database IDs

• MDL Number: MFCD12145039
• PubChem SID: 164311113
• PubChem CID: 43423610

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1448193
• LogD (pH = 7.4): -3.4309645
• Log P: -0.92651415
• Molar Refractivity: 59.8781 cm^3
• Polarizability: 21.461597 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.959

Product Information

• Purity: 95%