2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one

C19H13Cl2F4N8O2+ — CID 87461643

About 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one

2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one (PubChem CID 87461643) has the molecular formula C19H13Cl2F4N8O2+ and a molecular weight of 532.27 g/mol. Its IUPAC name is 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one.

Molecular Properties

• Compound Name: 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one
• PubChem CID: 87461643
• Molecular Formula: C19H13Cl2F4N8O2+
• Molecular Weight: 532.27 g/mol
• Exact Mass: 531.05
• IUPAC Name: 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one
• SMILES: O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC[n+]2c(C(F)(F)F)n[nH]c2C1
• InChI: InChI=1S/C19H12Cl2F4N8O2/c20-13-14(21)33-15(26-13)11(27-30-18(33)35)6-8-1-2-10(22)9(5-8)16(34)31-3-4-32-12(7-31)28-29-17(32)19(23,24)25/h1-2,5H,3-4,6-7H2,(H,26,30,35)/p+1
• InChIKey: CGEJBAMODZXCCT-UHFFFAOYSA-O
• XLogP: 2.14
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.27
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one (CID 87461643) is 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one.

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

The canonical SMILES for 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one is O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC[n+]2c(C(F)(F)F)n[nH]c2C1.

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

The InChIKey is CGEJBAMODZXCCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H12Cl2F4N8O2/c20-13-14(21)33-15(26-13)11(27-30-18(33)35)6-8-1-2-10(22)9(5-8)16(34)31-3-4-32-12(7-31)28-29-17(32)19(23,24)25/h1-2,5H,3-4,6-7H2,(H,26,30,35)/p+1.

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

2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one has a molecular weight of 532.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one is sourced from PubChem (CID 87461643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).