7-chloro-3-ethyl-[1,2,4]triazolo[4,3-c]pyrimidine

• ChemBase ID: 265717
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: n12c(nnc2CC)cc(nc1)Cl
• Canonical SMILES: CCc1nnc2n1cnc(c2)Cl
• InChI: InChI=1S/C7H7ClN4/c1-2-6-10-11-7-3-5(8)9-4-12(6)7/h3-4H,2H2,1H3
• InChIKey: MPLZLQKZIHUENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-ethyl-[1,2,4]triazolo[4,3-c]pyrimidine
• IUPAC Traditional name: 7-chloro-3-ethyl-[1,2,4]triazolo[4,3-c]pyrimidine
• Synonyms: 7-chloro-3-ethyl-[1,2,4]triazolo[4,3-c]pyrimidine

Database IDs

• MDL Number: MFCD11182597
• PubChem SID: 164321627
• PubChem CID: 43144420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24793519
• LogD (pH = 7.4): 0.24855812
• Log P: 0.24856606
• Molar Refractivity: 49.2823 cm^3
• Polarizability: 17.134691 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%