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

C21H20N4O3S — CID 66521876

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

4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 66521876) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 66521876
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: 4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
• SMILES: C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C21H20N4O3S/c1-2-12-25-18(13-15-6-4-3-5-7-15)23-24-21(25)29-14-19(26)22-17-10-8-16(9-11-17)20(27)28/h2-11H,1,12-14H2,(H,22,26)(H,27,28)
• InChIKey: SJUJGSPUZFUTOI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 66521876) is 4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is SJUJGSPUZFUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-12-25-18(13-15-6-4-3-5-7-15)23-24-21(25)29-14-19(26)22-17-10-8-16(9-11-17)20(27)28/h2-11H,1,12-14H2,(H,22,26)(H,27,28).

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

4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 408.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 66521876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).