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

C24H24N4O6S — CID 19730865

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

dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19730865) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 19730865
• Molecular Formula: C24H24N4O6S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.14
• IUPAC Name: dimethyl 5-[[2-[[5-(4-methoxyphenyl)-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)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C24H24N4O6S/c1-5-10-28-21(15-6-8-19(32-2)9-7-15)26-27-24(28)35-14-20(29)25-18-12-16(22(30)33-3)11-17(13-18)23(31)34-4/h5-9,11-13H,1,10,14H2,2-4H3,(H,25,29)
• InChIKey: BCDULXIKVFFQMI-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	3.44
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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 19730865) is dimethyl 5-[[2-[[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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)nnc1-c1ccc(OC)cc1.

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

The InChIKey is BCDULXIKVFFQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-5-10-28-21(15-6-8-19(32-2)9-7-15)26-27-24(28)35-14-20(29)25-18-12-16(22(30)33-3)11-17(13-18)23(31)34-4/h5-9,11-13H,1,10,14H2,2-4H3,(H,25,29).

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

dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 496.55 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19730865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).