2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine

C22H21F4N6O2+ — CID 90329423

About 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine

2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine (PubChem CID 90329423) has the molecular formula C22H21F4N6O2+ and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine
• PubChem CID: 90329423
• Molecular Formula: C22H21F4N6O2+
• Molecular Weight: 477.44 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine
• SMILES: COc1cc(C2=N[N+](C)(c3cc(C(F)(F)F)cc(OC)c3F)C(N)=N2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H21F4N6O2/c1-12-10-31(11-28-12)15-6-5-13(7-17(15)33-3)20-29-21(27)32(2,30-20)16-8-14(22(24,25)26)9-18(34-4)19(16)23/h5-11H,1-4H3,(H2,27,29,30)/q+1
• InChIKey: TWKXTAQXTOBRLV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 87.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine?

The IUPAC name of 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine (CID 90329423) is 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine.

What is the SMILES notation for 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine?

The canonical SMILES for 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine is COc1cc(C2=N[N+](C)(c3cc(C(F)(F)F)cc(OC)c3F)C(N)=N2)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine?

The InChIKey is TWKXTAQXTOBRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N6O2/c1-12-10-31(11-28-12)15-6-5-13(7-17(15)33-3)20-29-21(27)32(2,30-20)16-8-14(22(24,25)26)9-18(34-4)19(16)23/h5-11H,1-4H3,(H2,27,29,30)/q+1.

What are the key properties of 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine?

2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine has a molecular weight of 477.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-amine is sourced from PubChem (CID 90329423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).