7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 67208
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c12nc(cc(n1ncn2)Cl)C
• Canonical SMILES: Cc1cc(Cl)n2c(n1)ncn2
• InChI: InChI=1S/C6H5ClN4/c1-4-2-5(7)11-6(10-4)8-3-9-11/h2-3H,1H3
• InChIKey: NOIPEBKPGPZXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine; 7-Chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 24415-66-5
• MDL Number: MFCD00227619
• PubChem SID: 162032944
• PubChem CID: 520127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6629773
• LogD (pH = 7.4): 0.6629781
• Log P: 0.6629781
• Molar Refractivity: 53.0023 cm^3
• Polarizability: 15.286296 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.113

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%