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

C25H24Cl2N4O6S — CID 17306525

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

dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 17306525) has the molecular formula C25H24Cl2N4O6S and a molecular weight of 579.46 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 17306525
• Molecular Formula: C25H24Cl2N4O6S
• Molecular Weight: 579.46 g/mol
• Exact Mass: 578.08
• IUPAC Name: dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1C(C)Oc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C25H24Cl2N4O6S/c1-5-8-31-22(14(2)37-20-12-17(26)6-7-19(20)27)29-30-25(31)38-13-21(32)28-18-10-15(23(33)35-3)9-16(11-18)24(34)36-4/h5-7,9-12,14H,1,8,13H2,2-4H3,(H,28,32)
• InChIKey: JAGADGVTVVNGDS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.46
LogP ≤ 5	5.21
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 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 17306525) is dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

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

The canonical SMILES for dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1C(C)Oc1cc(Cl)ccc1Cl.

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

The InChIKey is JAGADGVTVVNGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O6S/c1-5-8-31-22(14(2)37-20-12-17(26)6-7-19(20)27)29-30-25(31)38-13-21(32)28-18-10-15(23(33)35-3)9-16(11-18)24(34)36-4/h5-7,9-12,14H,1,8,13H2,2-4H3,(H,28,32).

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

dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 579.46 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17306525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).