dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C20H24N8O5S — CID 55317659

About dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55317659) has the molecular formula C20H24N8O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 55317659
• Molecular Formula: C20H24N8O5S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.16
• IUPAC Name: dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• SMILES: CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)nnc2n1
• InChI: InChI=1S/C20H24N8O5S/c1-5-21-17-24-18(22-6-2)28-19(25-17)26-27-20(28)34-10-14(29)23-13-8-11(15(30)32-3)7-12(9-13)16(31)33-4/h7-9H,5-6,10H2,1-4H3,(H,23,29)(H2,21,22,24,25,26)
• InChIKey: ZDWDNQUKXOBIBP-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 161.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 55317659) is dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)nnc2n1.

What is the InChIKey of dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is ZDWDNQUKXOBIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O5S/c1-5-21-17-24-18(22-6-2)28-19(25-17)26-27-20(28)34-10-14(29)23-13-8-11(15(30)32-3)7-12(9-13)16(31)33-4/h7-9H,5-6,10H2,1-4H3,(H,23,29)(H2,21,22,24,25,26).

What are the key properties of dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 488.53 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55317659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).