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

C23H32N4O4S — CID 135694445

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

methyl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694445) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 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: methyl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694445
• Molecular Formula: C23H32N4O4S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.21
• IUPAC Name: methyl 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)N2
• InChI: InChI=1S/C23H32N4O4S/c1-6-9-13-32-23-25-22-24-15(4)19(21(28)29-5)20(27(22)26-23)16-10-11-17(31-12-7-2)18(14-16)30-8-3/h10-11,14,20H,6-9,12-13H2,1-5H3,(H,24,25,26)
• InChIKey: IKVGEDZKBYDLIN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	4.82
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 methyl 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 methyl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694445) is methyl 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 methyl 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 methyl 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)N2.

What is the InChIKey of methyl 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 IKVGEDZKBYDLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-6-9-13-32-23-25-22-24-15(4)19(21(28)29-5)20(27(22)26-23)16-10-11-17(31-12-7-2)18(14-16)30-8-3/h10-11,14,20H,6-9,12-13H2,1-5H3,(H,24,25,26).

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

methyl 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 460.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 135694445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).