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

C₂₉H₃₆N₄O₄S — CID 135695381

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

Benzyl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695381) has the molecular formula C₂₉H₃₆N₄O₄S and a molecular weight of 536.70 g/mol. Its IUPAC name is benzyl 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: Benzyl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695381
• Molecular Formula: C₂₉H₃₆N₄O₄S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: benzyl 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)OCc3ccccc3)=C(C)Nc3nc(SCC)nn32)cc1OC
• InChI: InChI=1S/C29H36N4O4S/c1-5-7-8-12-17-36-23-16-15-22(18-24(23)35-4)26-25(27(34)37-19-21-13-10-9-11-14-21)20(3)30-28-31-29(38-6-2)32-33(26)28/h9-11,13-16,18,26H,5-8,12,17,19H2,1-4H3,(H,30,31,32)
• InChIKey: ZCBJNIFMTIORSG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	6.39
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 Benzyl 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 Benzyl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695381) is benzyl 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 Benzyl 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 Benzyl 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)OCc3ccccc3)=C(C)Nc3nc(SCC)nn32)cc1OC.

What is the InChIKey of Benzyl 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 ZCBJNIFMTIORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-5-7-8-12-17-36-23-16-15-22(18-24(23)35-4)26-25(27(34)37-19-21-13-10-9-11-14-21)20(3)30-28-31-29(38-6-2)32-33(26)28/h9-11,13-16,18,26H,5-8,12,17,19H2,1-4H3,(H,30,31,32).

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

Benzyl 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 536.70 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 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 135695381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135695381 — identifiers, structure, computed properties (public domain)

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