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

C22H20BrN5O4S — CID 66521861

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

3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 66521861) has the molecular formula C22H20BrN5O4S and a molecular weight of 530.40 g/mol. Its IUPAC name is 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 66521861
• Molecular Formula: C22H20BrN5O4S
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.04
• IUPAC Name: 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C22H20BrN5O4S/c1-2-10-28-18(12-24-20(30)16-8-3-4-9-17(16)23)26-27-22(28)33-13-19(29)25-15-7-5-6-14(11-15)21(31)32/h2-9,11H,1,10,12-13H2,(H,24,30)(H,25,29)(H,31,32)
• InChIKey: CUFJZNJHRUGJFA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 66521861) is 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)O)c1.

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

The InChIKey is CUFJZNJHRUGJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O4S/c1-2-10-28-18(12-24-20(30)16-8-3-4-9-17(16)23)26-27-22(28)33-13-19(29)25-15-7-5-6-14(11-15)21(31)32/h2-9,11H,1,10,12-13H2,(H,24,30)(H,25,29)(H,31,32).

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

3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 530.40 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-[[(2-bromobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 66521861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).