ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H32N4O3S — CID 135695514

About ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695514) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695514
• Molecular Formula: C23H32N4O3S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.22
• IUPAC Name: ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCOc1ccc(C2C(C(=O)OCC)=C(C)Nc3nc(SCC)nn32)cc1
• InChI: InChI=1S/C23H32N4O3S/c1-5-8-9-10-15-30-18-13-11-17(12-14-18)20-19(21(28)29-6-2)16(4)24-22-25-23(31-7-3)26-27(20)22/h11-14,20H,5-10,15H2,1-4H3,(H,24,25,26)
• InChIKey: FRUUQUDFESXDQS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695514) is ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCOc1ccc(C2C(C(=O)OCC)=C(C)Nc3nc(SCC)nn32)cc1.

What is the InChIKey of ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FRUUQUDFESXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-8-9-10-15-30-18-13-11-17(12-14-18)20-19(21(28)29-6-2)16(4)24-22-25-23(31-7-3)26-27(20)22/h11-14,20H,5-10,15H2,1-4H3,(H,24,25,26).

What are the key properties of ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 444.60 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).