6-chloro-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one

• ChemBase ID: 50818
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c12n(cc(c1)Cl)nc[nH]c2=O
• Canonical SMILES: Clc1cn2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C6H4ClN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
• InChIKey: JGCFLHOSBGDGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• IUPAC Traditional name: 6-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• Synonyms: 6-Chloropyrrolo[2,1-f][1,2,4]triazin-4(3H)-one

Database IDs

• MDL Number: MFCD14581679
• PubChem SID: 162055581
• PubChem CID: 45588461

CALCULATED PROPERTIES

• Acid pKa: 9.652134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15207124
• LogD (pH = 7.4): 0.14995614
• Log P: 0.15210278
• Molar Refractivity: 41.5207 cm^3
• Polarizability: 14.719939 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%