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

C25H26N4O6S — CID 17302897

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

dimethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 17302897) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 17302897
• Molecular Formula: C25H26N4O6S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: dimethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• SMILES: C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
• InChI: InChI=1S/C25H26N4O6S/c1-5-12-29-21(13-16-6-9-18(33-2)10-7-16)27-28-25(29)36-15-22(30)26-20-14-17(23(31)34-3)8-11-19(20)24(32)35-4/h5-11,14H,1,12-13,15H2,2-4H3,(H,26,30)
• InChIKey: IJVRDZZUEVPUKU-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.37
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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 17302897) is dimethyl 2-[[2-[[5-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.

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

The InChIKey is IJVRDZZUEVPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-5-12-29-21(13-16-6-9-18(33-2)10-7-16)27-28-25(29)36-15-22(30)26-20-14-17(23(31)34-3)8-11-19(20)24(32)35-4/h5-11,14H,1,12-13,15H2,2-4H3,(H,26,30).

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

dimethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 510.57 g/mol, XLogP of 3.37, 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-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 17302897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).