4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H26F4N6O5 — CID 137030197

About 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 137030197) has the molecular formula C27H26F4N6O5 and a molecular weight of 590.53 g/mol. Its IUPAC name is 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 137030197
• Molecular Formula: C27H26F4N6O5
• Molecular Weight: 590.53 g/mol
• Exact Mass: 590.19
• IUPAC Name: 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2nn(-c3ccccc3N)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1
• InChI: InChI=1S/C25H25FN6O3.C2HF3O2/c1-34-21-12-16(18(26)13-22(21)35-2)17(11-14-7-9-15(10-8-14)23(28)29)24-30-25(33)32(31-24)20-6-4-3-5-19(20)27;3-2(4,5)1(6)7/h3-10,12-13,17H,11,27H2,1-2H3,(H3,28,29)(H,30,31,33);(H,6,7)
• InChIKey: SJWQSPFUGYIZGE-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 182.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.53
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 137030197) is 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2nn(-c3ccccc3N)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1.

What is the InChIKey of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is SJWQSPFUGYIZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3.C2HF3O2/c1-34-21-12-16(18(26)13-22(21)35-2)17(11-14-7-9-15(10-8-14)23(28)29)24-30-25(33)32(31-24)20-6-4-3-5-19(20)27;3-2(4,5)1(6)7/h3-10,12-13,17H,11,27H2,1-2H3,(H3,28,29)(H,30,31,33);(H,6,7).

What are the key properties of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137030197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).