ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H19F2N5O4S — CID 4886305

About ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4886305) has the molecular formula C22H19F2N5O4S and a molecular weight of 487.49 g/mol. Its IUPAC name is ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 4886305
• Molecular Formula: C22H19F2N5O4S
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.11
• IUPAC Name: ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3cccc([N+](=O)[O-])c3)nn2C1c1cc(F)cc(F)c1
• InChI: InChI=1S/C22H19F2N5O4S/c1-3-33-20(30)18-12(2)25-21-26-22(34-11-13-5-4-6-17(7-13)29(31)32)27-28(21)19(18)14-8-15(23)10-16(24)9-14/h4-10,19H,3,11H2,1-2H3,(H,25,26,27)
• InChIKey: ZMFZMJQWALBNMD-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4886305) is ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3cccc([N+](=O)[O-])c3)nn2C1c1cc(F)cc(F)c1.

What is the InChIKey of ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZMFZMJQWALBNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4S/c1-3-33-20(30)18-12(2)25-21-26-22(34-11-13-5-4-6-17(7-13)29(31)32)27-28(21)19(18)14-8-15(23)10-16(24)9-14/h4-10,19H,3,11H2,1-2H3,(H,25,26,27).

What are the key properties of ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4886305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).