[3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide

C26H22FN5O2 — CID 135406524

About [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide

[3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide (PubChem CID 135406524) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide.

Molecular Properties

• Compound Name: [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide
• PubChem CID: 135406524
• Molecular Formula: C26H22FN5O2
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.18
• IUPAC Name: [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide
• SMILES: COc1cc2cc(C)[n+](-c3n[nH]c([N-]c4ccccc4)n3)c(-c3ccc(F)cc3)c2cc1OC
• InChI: InChI=1S/C26H22FN5O2/c1-16-13-18-14-22(33-2)23(34-3)15-21(18)24(17-9-11-19(27)12-10-17)32(16)26-29-25(30-31-26)28-20-7-5-4-6-8-20/h4-15H,1-3H3,(H-,28,29,30,31)
• InChIKey: PJHBDIYFZOWVJF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide?

The IUPAC name of [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide (CID 135406524) is [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide.

What is the SMILES notation for [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide?

The canonical SMILES for [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide is COc1cc2cc(C)[n+](-c3n[nH]c([N-]c4ccccc4)n3)c(-c3ccc(F)cc3)c2cc1OC.

What is the InChIKey of [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide?

The InChIKey is PJHBDIYFZOWVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-16-13-18-14-22(33-2)23(34-3)15-21(18)24(17-9-11-19(27)12-10-17)32(16)26-29-25(30-31-26)28-20-7-5-4-6-8-20/h4-15H,1-3H3,(H-,28,29,30,31).

What are the key properties of [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide?

[3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide has a molecular weight of 455.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide is sourced from PubChem (CID 135406524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).