3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C26H24F4N7O2+ — CID 87605061

About 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 87605061) has the molecular formula C26H24F4N7O2+ and a molecular weight of 542.52 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
• PubChem CID: 87605061
• Molecular Formula: C26H24F4N7O2+
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CC[n+]4c(Nc5ccc(C(F)(F)F)cc5)n[nH]c4C3)c2)n[nH]c(=O)c1C
• InChI: InChI=1S/C26H23F4N7O2/c1-14-15(2)23(38)34-32-21(14)12-16-3-8-20(27)19(11-16)24(39)36-9-10-37-22(13-36)33-35-25(37)31-18-6-4-17(5-7-18)26(28,29)30/h3-8,11H,9-10,12-13H2,1-2H3,(H2,31,34,35,38)/p+1
• InChIKey: GXAAVXDOYPNWLO-UHFFFAOYSA-O
• XLogP: 3.55
• TPSA: 110.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?

The IUPAC name of 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 87605061) is 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

What is the SMILES notation for 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?

The canonical SMILES for 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CC[n+]4c(Nc5ccc(C(F)(F)F)cc5)n[nH]c4C3)c2)n[nH]c(=O)c1C.

What is the InChIKey of 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?

The InChIKey is GXAAVXDOYPNWLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F4N7O2/c1-14-15(2)23(38)34-32-21(14)12-16-3-8-20(27)19(11-16)24(39)36-9-10-37-22(13-36)33-35-25(37)31-18-6-4-17(5-7-18)26(28,29)30/h3-8,11H,9-10,12-13H2,1-2H3,(H2,31,34,35,38)/p+1.

What are the key properties of 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?

3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 542.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-3-[3-[4-(trifluoromethyl)anilino]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 87605061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).