4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C24H25N5O6S — CID 5099267

About 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 5099267) has the molecular formula C24H25N5O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 5099267
• Molecular Formula: C24H25N5O6S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.15
• IUPAC Name: 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1OC
• InChI: InChI=1S/C24H25N5O6S/c1-29-20(13-25-21(30)11-5-15-4-10-18(34-2)19(12-15)35-3)27-28-24(29)36-14-22(31)26-17-8-6-16(7-9-17)23(32)33/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,31)(H,32,33)
• InChIKey: KACHMHGKWZFCPX-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 144.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 5099267) is 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1OC.

What is the InChIKey of 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is KACHMHGKWZFCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S/c1-29-20(13-25-21(30)11-5-15-4-10-18(34-2)19(12-15)35-3)27-28-24(29)36-14-22(31)26-17-8-6-16(7-9-17)23(32)33/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,31)(H,32,33).

What are the key properties of 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 511.56 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 5099267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).