4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C27H31N5O2 — CID 137226641

About 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226641) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
• PubChem CID: 137226641
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
• SMILES: CCCCCCOc1ccc(-c2cc(-c3ccc(N(C)C)cc3)c(-c3ncn[nH]3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C27H31N5O2/c1-4-5-6-7-16-34-22-14-10-20(11-15-22)24-17-23(19-8-12-21(13-9-19)32(2)3)25(27(33)30-24)26-28-18-29-31-26/h8-15,17-18H,4-7,16H2,1-3H3,(H,30,33)(H,28,29,31)
• InChIKey: WFEFHZAAGSZZSP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226641) is 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is CCCCCCOc1ccc(-c2cc(-c3ccc(N(C)C)cc3)c(-c3ncn[nH]3)c(=O)[nH]2)cc1.

What is the InChIKey of 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

The InChIKey is WFEFHZAAGSZZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-4-5-6-7-16-34-22-14-10-20(11-15-22)24-17-23(19-8-12-21(13-9-19)32(2)3)25(27(33)30-24)26-28-18-29-31-26/h8-15,17-18H,4-7,16H2,1-3H3,(H,30,33)(H,28,29,31).

What are the key properties of 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 457.58 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).