4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C24H25ClN4O5S — CID 3310279

About 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 3310279) has the molecular formula C24H25ClN4O5S and a molecular weight of 517.01 g/mol. Its IUPAC name is 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 3310279
• Molecular Formula: C24H25ClN4O5S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.12
• IUPAC Name: 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C(=O)O)ccc1Cl
• InChI: InChI=1S/C24H25ClN4O5S/c1-4-10-29-21(13-34-19-9-6-15(3)11-20(19)33-5-2)27-28-24(29)35-14-22(30)26-18-12-16(23(31)32)7-8-17(18)25/h4,6-9,11-12H,1,5,10,13-14H2,2-3H3,(H,26,30)(H,31,32)
• InChIKey: PDEXMSYWXSPAQV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 3310279) is 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C(=O)O)ccc1Cl.

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

The InChIKey is PDEXMSYWXSPAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O5S/c1-4-10-29-21(13-34-19-9-6-15(3)11-20(19)33-5-2)27-28-24(29)35-14-22(30)26-18-12-16(23(31)32)7-8-17(18)25/h4,6-9,11-12H,1,5,10,13-14H2,2-3H3,(H,26,30)(H,31,32).

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

4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 517.01 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3310279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).