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

C23H32N4O3S — CID 135695952

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

butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695952) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695952
• Molecular Formula: C23H32N4O3S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.22
• IUPAC Name: butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cccc(OCCCC)c1
• InChI: InChI=1S/C23H32N4O3S/c1-5-8-13-29-18-12-10-11-17(15-18)20-19(21(28)30-14-9-6-2)16(4)24-22-25-23(31-7-3)26-27(20)22/h10-12,15,20H,5-9,13-14H2,1-4H3,(H,24,25,26)
• InChIKey: UYDSIYMEVTYGJZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.20
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 butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695952) is butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cccc(OCCCC)c1.

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

The InChIKey is UYDSIYMEVTYGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-8-13-29-18-12-10-11-17(15-18)20-19(21(28)30-14-9-6-2)16(4)24-22-25-23(31-7-3)26-27(20)22/h10-12,15,20H,5-9,13-14H2,1-4H3,(H,24,25,26).

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

butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 444.60 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-(3-butoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).