N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine

C23H19F3N7O+ — CID 71009493

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine (PubChem CID 71009493) has the molecular formula C23H19F3N7O+ and a molecular weight of 466.45 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine.

Molecular Properties

• Compound Name: N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
• PubChem CID: 71009493
• Molecular Formula: C23H19F3N7O+
• Molecular Weight: 466.45 g/mol
• Exact Mass: 466.16
• IUPAC Name: N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
• SMILES: COc1cc(NC2=N[N+]3(c4ccccc4C(F)(F)F)C=CN=CC3=N2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H19F3N7O/c1-15-13-32(14-28-15)18-8-7-16(11-20(18)34-2)29-22-30-21-12-27-9-10-33(21,31-22)19-6-4-3-5-17(19)23(24,25)26/h3-14H,1-2H3,(H,29,31)/q+1
• InChIKey: LWSVLDOKLSYRPC-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.45
LogP ≤ 5	4.87
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 N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?

The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine (CID 71009493) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine.

What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?

The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine is COc1cc(NC2=N[N+]3(c4ccccc4C(F)(F)F)C=CN=CC3=N2)ccc1-n1cnc(C)c1.

What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?

The InChIKey is LWSVLDOKLSYRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N7O/c1-15-13-32(14-28-15)18-8-7-16(11-20(18)34-2)29-22-30-21-12-27-9-10-33(21,31-22)19-6-4-3-5-17(19)23(24,25)26/h3-14H,1-2H3,(H,29,31)/q+1.

What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine has a molecular weight of 466.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine is sourced from PubChem (CID 71009493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).