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

• ChemBase ID: 50819
• Molecular Formular: C7H6ClN3O
• Molecular Mass: 183.59504
• Monoisotopic Mass: 183.01993951
• SMILES: n12c(c(=O)[nH]c(n1)C)cc(c2)Cl
• Canonical SMILES: Clc1cn2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C7H6ClN3O/c1-4-9-7(12)6-2-5(8)3-11(6)10-4/h2-3H,1H3,(H,9,10,12)
• InChIKey: JBSRQIMUOPXPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14581680
• PubChem SID: 162055582
• PubChem CID: 45588462

CALCULATED PROPERTIES

• Acid pKa: 9.410239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20074372
• LogD (pH = 7.4): 0.19706298
• Log P: 0.20080148
• Molar Refractivity: 46.0112 cm^3
• Polarizability: 16.534304 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%