2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid

C28H24N6O6 — CID 143547829

About 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid

2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 143547829) has the molecular formula C28H24N6O6 and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
• PubChem CID: 143547829
• Molecular Formula: C28H24N6O6
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
• SMILES: COc1ccc(/C(=N\Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C28H24N6O6/c1-16-30-25(33-40-16)18-10-8-17(9-11-18)15-29-24(19-12-13-22(38-2)23(14-19)39-3)26-31-28(37)34(32-26)21-7-5-4-6-20(21)27(35)36/h4-14H,15H2,1-3H3,(H,35,36)(H,31,32,37)/b29-24+
• InChIKey: UOIMSLZOWAWTMI-RMLRFSFXSA-N
• XLogP: 3.67
• TPSA: 157.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?

The IUPAC name of 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid (CID 143547829) is 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid.

What is the SMILES notation for 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?

The canonical SMILES for 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid is COc1ccc(/C(=N\Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1OC.

What is the InChIKey of 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?

The InChIKey is UOIMSLZOWAWTMI-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H24N6O6/c1-16-30-25(33-40-16)18-10-8-17(9-11-18)15-29-24(19-12-13-22(38-2)23(14-19)39-3)26-31-28(37)34(32-26)21-7-5-4-6-20(21)27(35)36/h4-14H,15H2,1-3H3,(H,35,36)(H,31,32,37)/b29-24+.

What are the key properties of 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?

2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 540.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[C-(3,4-dimethoxyphenyl)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbonimidoyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 143547829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).