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

C24H22Cl2N4O6S — CID 21167148

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

dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 21167148) has the molecular formula C24H22Cl2N4O6S and a molecular weight of 565.44 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 21167148
• Molecular Formula: C24H22Cl2N4O6S
• Molecular Weight: 565.44 g/mol
• Exact Mass: 564.06
• IUPAC Name: dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• SMILES: C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
• InChI: InChI=1S/C24H22Cl2N4O6S/c1-4-9-30-20(12-36-19-11-15(25)6-8-17(19)26)28-29-24(30)37-13-21(31)27-18-10-14(22(32)34-2)5-7-16(18)23(33)35-3/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,27,31)
• InChIKey: UZYHYPSJSSBEDW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 21167148) is dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.

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

The InChIKey is UZYHYPSJSSBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O6S/c1-4-9-30-20(12-36-19-11-15(25)6-8-17(19)26)28-29-24(30)37-13-21(31)27-18-10-14(22(32)34-2)5-7-16(18)23(33)35-3/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,27,31).

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

dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 565.44 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 21167148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).