4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 63953
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(ncnn2ccc(c12)C)Cl
• Canonical SMILES: Cc1ccn2c1c(Cl)ncn2
• InChI: InChI=1S/C7H6ClN3/c1-5-2-3-11-6(5)7(8)9-4-10-11/h2-4H,1H3
• InChIKey: CBQDXECHDATNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 4-Chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 529508-56-3
• MDL Number: MFCD12924549
• PubChem SID: 162029692
• PubChem CID: 21874227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1349635
• LogD (pH = 7.4): 2.134988
• Log P: 2.1349883
• Molar Refractivity: 55.7064 cm^3
• Polarizability: 16.792093 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%