1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C₂₅H₃₆N₄O₃S — CID 135694482

About 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135694482) has the molecular formula C₂₅H₃₆N₄O₃S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135694482
• Molecular Formula: C₂₅H₃₆N₄O₃S
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.25
• IUPAC Name: 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc(SCCCC)nn32)cc1OC
• InChI: InChI=1S/C25H36N4O3S/c1-6-8-10-11-14-32-20-13-12-19(16-21(20)31-5)23-22(18(4)30)17(3)26-24-27-25(28-29(23)24)33-15-9-7-2/h12-13,16,23H,6-11,14-15H2,1-5H3,(H,26,27,28)
• InChIKey: TVKARTKNDYFCPK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	6.02
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 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135694482) is 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc(SCCCC)nn32)cc1OC.

What is the InChIKey of 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is TVKARTKNDYFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-6-8-10-11-14-32-20-13-12-19(16-21(20)31-5)23-22(18(4)30)17(3)26-24-27-25(28-29(23)24)33-15-9-7-2/h12-13,16,23H,6-11,14-15H2,1-5H3,(H,26,27,28).

What are the key properties of 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 472.66 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135694482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135694482 — identifiers, structure, computed properties (public domain)

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