propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H36N4O4S — CID 135694544

About propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694544) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694544
• Molecular Formula: C25H36N4O4S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.25
• IUPAC Name: propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCCC)c(OCC)c1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C25H36N4O4S/c1-7-10-14-34-25-27-24-26-17(6)21(23(30)33-16(4)5)22(29(24)28-25)18-11-12-19(32-13-8-2)20(15-18)31-9-3/h11-12,15-16,22H,7-10,13-14H2,1-6H3,(H,26,27,28)
• InChIKey: AMAGYCSAQWRKNA-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-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694544) is propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-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-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1ccc(OCCC)c(OCC)c1)C(C(=O)OC(C)C)=C(C)N2.

What is the InChIKey of propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is AMAGYCSAQWRKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-7-10-14-34-25-27-24-26-17(6)21(23(30)33-16(4)5)22(29(24)28-25)18-11-12-19(32-13-8-2)20(15-18)31-9-3/h11-12,15-16,22H,7-10,13-14H2,1-6H3,(H,26,27,28).

What are the key properties of propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-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-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).