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

C22H20BrN5O4S — CID 135936456

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

ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135936456) has the molecular formula C22H20BrN5O4S and a molecular weight of 530.40 g/mol. Its IUPAC name is ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135936456
• Molecular Formula: C22H20BrN5O4S
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.04
• IUPAC Name: ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2C1c1ccc(Br)cc1
• InChI: InChI=1S/C22H20BrN5O4S/c1-3-32-20(29)18-13(2)24-21-25-22(33-12-14-4-10-17(11-5-14)28(30)31)26-27(21)19(18)15-6-8-16(23)9-7-15/h4-11,19H,3,12H2,1-2H3,(H,24,25,26)
• InChIKey: JQTYERCYRLLBLK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	5.09
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-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135936456) is ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2C1c1ccc(Br)cc1.

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

The InChIKey is JQTYERCYRLLBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O4S/c1-3-32-20(29)18-13(2)24-21-25-22(33-12-14-4-10-17(11-5-14)28(30)31)26-27(21)19(18)15-6-8-16(23)9-7-15/h4-11,19H,3,12H2,1-2H3,(H,24,25,26).

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

ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 530.40 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135936456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).