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

C24H34N4O3S — CID 135695516

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

propyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695516) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is propyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695516
• Molecular Formula: C24H34N4O3S
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.24
• IUPAC Name: propyl 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)OCCC)=C(C)Nc3nc(SCC)nn32)cc1
• InChI: InChI=1S/C24H34N4O3S/c1-5-8-9-10-16-30-19-13-11-18(12-14-19)21-20(22(29)31-15-6-2)17(4)25-23-26-24(32-7-3)27-28(21)23/h11-14,21H,5-10,15-16H2,1-4H3,(H,25,26,27)
• InChIKey: RSIFCMDETOGMPL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	5.59
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 propyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695516) is propyl 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 propyl 2-ethylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 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)OCCC)=C(C)Nc3nc(SCC)nn32)cc1.

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

The InChIKey is RSIFCMDETOGMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-5-8-9-10-16-30-19-13-11-18(12-14-19)21-20(22(29)31-15-6-2)17(4)25-23-26-24(32-7-3)27-28(21)23/h11-14,21H,5-10,15-16H2,1-4H3,(H,25,26,27).

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

propyl 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 458.63 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 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 135695516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).