2,4-dichloropyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 63846
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: n1c(nc(c2n1ccc2)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2n(n1)ccc2
• InChI: InChI=1S/C6H3Cl2N3/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H
• InChIKey: BSZGZNRUUJXKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 2,4-Dichloropyrrolo[1,2-f][1,2,4]triazine; 2,4-Dichloropyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 918538-05-3
• MDL Number: MFCD11044885
• PubChem SID: 162029585
• PubChem CID: 15950315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5301173
• LogD (pH = 7.4): 2.5301173
• Log P: 2.5301173
• Molar Refractivity: 56.1638 cm^3
• Polarizability: 17.10011 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+%