prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H25BrN4O3S — CID 135695821

About prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695821) has the molecular formula C21H25BrN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695821
• Molecular Formula: C21H25BrN4O3S
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.08
• IUPAC Name: prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCCC
• InChI: InChI=1S/C21H25BrN4O3S/c1-5-10-28-16-9-8-14(22)12-15(16)18-17(19(27)29-11-6-2)13(4)23-20-24-21(30-7-3)25-26(18)20/h6,8-9,12,18H,2,5,7,10-11H2,1,3-4H3,(H,23,24,25)
• InChIKey: INISEVHUYLFTOI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695821) is prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCCC.

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

The InChIKey is INISEVHUYLFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3S/c1-5-10-28-16-9-8-14(22)12-15(16)18-17(19(27)29-11-6-2)13(4)23-20-24-21(30-7-3)25-26(18)20/h6,8-9,12,18H,2,5,7,10-11H2,1,3-4H3,(H,23,24,25).

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

prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 493.43 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).