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

C25H27ClN4O5S — CID 4040818

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

ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4040818) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 4040818
• Molecular Formula: C25H27ClN4O5S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.14
• IUPAC Name: ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C(=O)OCC)ccc1Cl
• InChI: InChI=1S/C25H27ClN4O5S/c1-5-11-30-22(14-35-20-10-7-16(3)12-21(20)33-4)28-29-25(30)36-15-23(31)27-19-13-17(8-9-18(19)26)24(32)34-6-2/h5,7-10,12-13H,1,6,11,14-15H2,2-4H3,(H,27,31)
• InChIKey: BFWJBDJUMTYIGQ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	4.92
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 ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4040818) is ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C(=O)OCC)ccc1Cl.

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

The InChIKey is BFWJBDJUMTYIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-5-11-30-22(14-35-20-10-7-16(3)12-21(20)33-4)28-29-25(30)36-15-23(31)27-19-13-17(8-9-18(19)26)24(32)34-6-2/h5,7-10,12-13H,1,6,11,14-15H2,2-4H3,(H,27,31).

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

ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 531.03 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4040818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).