prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H20N4O2S — CID 135695989

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

prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695989) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695989
• Molecular Formula: C18H20N4O2S
• Molecular Weight: 356.45 g/mol
• Exact Mass: 356.13
• IUPAC Name: prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-4-11-24-16(23)14-12(3)19-17-20-18(25-5-2)21-22(17)15(14)13-9-7-6-8-10-13/h4,6-10,15H,1,5,11H2,2-3H3,(H,19,20,21)
• InChIKey: QZLLNQUZQMECFS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695989) is prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccccc1.

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

The InChIKey is QZLLNQUZQMECFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-11-24-16(23)14-12(3)19-17-20-18(25-5-2)21-22(17)15(14)13-9-7-6-8-10-13/h4,6-10,15H,1,5,11H2,2-3H3,(H,19,20,21).

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

prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).