dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C23H21BrN4O5S — CID 134064504

About dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 134064504) has the molecular formula C23H21BrN4O5S and a molecular weight of 545.42 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 134064504
• Molecular Formula: C23H21BrN4O5S
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.04
• IUPAC Name: dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• SMILES: C=CCn1nc(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H21BrN4O5S/c1-4-11-28-20(14-5-8-16(24)9-6-14)26-23(27-28)34-13-19(29)25-18-12-15(21(30)32-2)7-10-17(18)22(31)33-3/h4-10,12H,1,11,13H2,2-3H3,(H,25,29)
• InChIKey: IMYPBRYFKXUCQZ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 134064504) is dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is C=CCn1nc(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc1-c1ccc(Br)cc1.

What is the InChIKey of dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The InChIKey is IMYPBRYFKXUCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5S/c1-4-11-28-20(14-5-8-16(24)9-6-14)26-23(27-28)34-13-19(29)25-18-12-15(21(30)32-2)7-10-17(18)22(31)33-3/h4-10,12H,1,11,13H2,2-3H3,(H,25,29).

What are the key properties of dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 545.42 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 134064504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).