Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C₂₅H₃₆N₄O₄S — CID 135695379

About Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695379) has the molecular formula C₂₅H₃₆N₄O₄S and a molecular weight of 488.65 g/mol. Its IUPAC name is propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695379
• Molecular Formula: C₂₅H₃₆N₄O₄S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.25
• IUPAC Name: propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCC)nn32)cc1OC
• InChI: InChI=1S/C25H36N4O4S/c1-7-9-10-11-14-32-19-13-12-18(15-20(19)31-6)22-21(23(30)33-16(3)4)17(5)26-24-27-25(34-8-2)28-29(22)24/h12-13,15-16,22H,7-11,14H2,1-6H3,(H,26,27,28)
• InChIKey: IXGUETVZHBADOP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695379) is propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCC)nn32)cc1OC.

What is the InChIKey of Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is IXGUETVZHBADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-7-9-10-11-14-32-19-13-12-18(15-20(19)31-6)22-21(23(30)33-16(3)4)17(5)26-24-27-25(34-8-2)28-29(22)24/h12-13,15-16,22H,7-11,14H2,1-6H3,(H,26,27,28).

What are the key properties of Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135695379 — identifiers, structure, computed properties (public domain)

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