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

C23H31BrN4O4S — CID 135695874

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

butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695874) has the molecular formula C23H31BrN4O4S and a molecular weight of 539.50 g/mol. Its IUPAC name is butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695874
• Molecular Formula: C23H31BrN4O4S
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.12
• IUPAC Name: butyl 7-(3-bromo-4,5-diethoxyphenyl)-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)nn2C1c1cc(Br)c(OCC)c(OCC)c1
• InChI: InChI=1S/C23H31BrN4O4S/c1-6-10-11-32-21(29)18-14(5)25-22-26-23(33-9-4)27-28(22)19(18)15-12-16(24)20(31-8-3)17(13-15)30-7-2/h12-13,19H,6-11H2,1-5H3,(H,25,26,27)
• InChIKey: ZTBMXFAHDMWDID-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	5.58
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 butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695874) is butyl 7-(3-bromo-4,5-diethoxyphenyl)-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-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 7-(3-bromo-4,5-diethoxyphenyl)-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)nn2C1c1cc(Br)c(OCC)c(OCC)c1.

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

The InChIKey is ZTBMXFAHDMWDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O4S/c1-6-10-11-32-21(29)18-14(5)25-22-26-23(33-9-4)27-28(22)19(18)15-12-16(24)20(31-8-3)17(13-15)30-7-2/h12-13,19H,6-11H2,1-5H3,(H,25,26,27).

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

butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 539.50 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).