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

• ChemBase ID: 260346
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: n12c(ncn2)nc(cc1Cl)CC
• Canonical SMILES: CCc1cc(Cl)n2c(n1)ncn2
• InChI: InChI=1S/C7H7ClN4/c1-2-5-3-6(8)12-7(11-5)9-4-10-12/h3-4H,2H2,1H3
• InChIKey: QWSTYGSBBPKJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08898721
• PubChem SID: 164316256
• PubChem CID: 16768222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3635131
• LogD (pH = 7.4): 1.363514
• Log P: 1.363514
• Molar Refractivity: 57.6292 cm^3
• Polarizability: 17.107584 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%