2-chloro-N-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase ID: 17903
• Molecular Formular: C8H8ClN5O2
• Molecular Mass: 241.63442
• Monoisotopic Mass: 241.0366522
• SMILES: n12c(nc(c(c1O)NC(=O)CCl)C)ncn2
• Canonical SMILES: ClCC(=O)Nc1c(C)nc2n(c1O)ncn2
• InChI: InChI=1S/C8H8ClN5O2/c1-4-6(13-5(15)2-9)7(16)14-8(12-4)10-3-11-14/h3,16H,2H2,1H3,(H,13,15)
• InChIKey: ZTVSQLHVQJNPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• Synonyms: 2-Chloro-N-(7-hydroxy-5-methyl-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-acetamide

Database IDs

• MDL Number: MFCD07801159
• PubChem SID: 160981210
• PubChem CID: 3624907

CALCULATED PROPERTIES

• Acid pKa: 7.77905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09753516
• LogD (pH = 7.4): -0.24362564
• Log P: -0.095297374
• Molar Refractivity: 69.0468 cm^3
• Polarizability: 20.833534 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false