7-chloro-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 251475
• Molecular Formular: C7H7ClN4O
• Molecular Mass: 198.60968
• Monoisotopic Mass: 198.03083854
• SMILES: n12c(ncn2)nc(cc1Cl)COC
• Canonical SMILES: COCc1cc(Cl)n2c(n1)ncn2
• InChI: InChI=1S/C7H7ClN4O/c1-13-3-5-2-6(8)12-7(11-5)9-4-10-12/h2,4H,3H2,1H3
• InChIKey: NGAFBVWCOQBJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD09041093
• PubChem SID: 164307385
• PubChem CID: 16767723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48885596
• LogD (pH = 7.4): 0.48885655
• Log P: 0.48885655
• Molar Refractivity: 59.4557 cm^3
• Polarizability: 17.92878 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.392

Product Information

• Purity: 95%