1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide

C23H25N5O2 — CID 146458365

About 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide

1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide (PubChem CID 146458365) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide.

Molecular Properties

• Compound Name: 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide
• PubChem CID: 146458365
• Molecular Formula: C23H25N5O2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.20
• IUPAC Name: 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide
• SMILES: COc1ccccc1CNc1ccc(-c2ccc(C[N+](C)(C)[O-])cc2)c2nncn12
• InChI: InChI=1S/C23H25N5O2/c1-28(2,29)15-17-8-10-18(11-9-17)20-12-13-22(27-16-25-26-23(20)27)24-14-19-6-4-5-7-21(19)30-3/h4-13,16,24H,14-15H2,1-3H3
• InChIKey: MGLPZZYHNMFGLB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 74.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide?

The IUPAC name of 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide (CID 146458365) is 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide.

What is the SMILES notation for 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide?

The canonical SMILES for 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide is COc1ccccc1CNc1ccc(-c2ccc(C[N+](C)(C)[O-])cc2)c2nncn12.

What is the InChIKey of 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide?

The InChIKey is MGLPZZYHNMFGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-28(2,29)15-17-8-10-18(11-9-17)20-12-13-22(27-16-25-26-23(20)27)24-14-19-6-4-5-7-21(19)30-3/h4-13,16,24H,14-15H2,1-3H3.

What are the key properties of 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide?

1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide has a molecular weight of 403.49 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine oxide is sourced from PubChem (CID 146458365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).