ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C26H29BrN4O4S — CID 19213456

About ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 19213456) has the molecular formula C26H29BrN4O4S and a molecular weight of 573.51 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 19213456
• Molecular Formula: C26H29BrN4O4S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 572.11
• IUPAC Name: ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CCCOc2ccc(Br)cc2C)nnc1SCC(=O)Nc1ccccc1C(=O)OCC
• InChI: InChI=1S/C26H29BrN4O4S/c1-4-14-31-23(11-8-15-35-22-13-12-19(27)16-18(22)3)29-30-26(31)36-17-24(32)28-21-10-7-6-9-20(21)25(33)34-5-2/h4,6-7,9-10,12-13,16H,1,5,8,11,14-15,17H2,2-3H3,(H,28,32)
• InChIKey: UGCJZBVLWCRYLK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 19213456) is ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CCCOc2ccc(Br)cc2C)nnc1SCC(=O)Nc1ccccc1C(=O)OCC.

What is the InChIKey of ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is UGCJZBVLWCRYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O4S/c1-4-14-31-23(11-8-15-35-22-13-12-19(27)16-18(22)3)29-30-26(31)36-17-24(32)28-21-10-7-6-9-20(21)25(33)34-5-2/h4,6-7,9-10,12-13,16H,1,5,8,11,14-15,17H2,2-3H3,(H,28,32).

What are the key properties of ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 573.51 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 19213456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).