5-(chloromethyl)-2-(piperidin-1-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 31937
• Molecular Formular: C11H14ClN5O
• Molecular Mass: 267.71476
• Monoisotopic Mass: 267.08868777
• SMILES: n12c(nc(n1)N1CCCCC1)[nH]c(cc2=O)CCl
• Canonical SMILES: ClCc1[nH]c2nc(nn2c(=O)c1)N1CCCCC1
• InChI: InChI=1S/C11H14ClN5O/c12-7-8-6-9(18)17-10(13-8)14-11(15-17)16-4-2-1-3-5-16/h6H,1-5,7H2,(H,13,14,15)
• InChIKey: KUCSVWHMEPBAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(piperidin-1-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(chloromethyl)-2-(piperidin-1-yl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-Chloromethyl-2-piperidin-1-yl-4H-[1,2,4]-triazolo[1,5-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD11053234
• PubChem SID: 160995244
• PubChem CID: 29888444

CALCULATED PROPERTIES

• Acid pKa: 10.411048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1609514
• LogD (pH = 7.4): 2.1605544
• Log P: 2.1609566
• Molar Refractivity: 73.1514 cm^3
• Polarizability: 25.383654 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false