prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H28N4O4S — CID 135807784

About prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807784) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807784
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1cccc(OC)c1OCC
• InChI: InChI=1S/C22H28N4O4S/c1-6-12-30-20(27)17-14(4)23-21-24-22(31-13-7-2)25-26(21)18(17)15-10-9-11-16(28-5)19(15)29-8-3/h6,9-11,18H,1,7-8,12-13H2,2-5H3,(H,23,24,25)
• InChIKey: WAGFEQCQIDLQQS-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807784) is prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1cccc(OC)c1OCC.

What is the InChIKey of prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is WAGFEQCQIDLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-6-12-30-20(27)17-14(4)23-21-24-22(31-13-7-2)25-26(21)18(17)15-10-9-11-16(28-5)19(15)29-8-3/h6,9-11,18H,1,7-8,12-13H2,2-5H3,(H,23,24,25).

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

prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).