ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H24BrClN4O3S — CID 135695669

About ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695669) has the molecular formula C24H24BrClN4O3S and a molecular weight of 563.91 g/mol. Its IUPAC name is ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695669
• Molecular Formula: C24H24BrClN4O3S
• Molecular Weight: 563.91 g/mol
• Exact Mass: 562.04
• IUPAC Name: ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C24H24BrClN4O3S/c1-4-32-22(31)20-14(3)27-23-28-24(34-5-2)29-30(23)21(20)17-12-16(25)10-11-19(17)33-13-15-8-6-7-9-18(15)26/h6-12,21H,4-5,13H2,1-3H3,(H,27,28,29)
• InChIKey: AMQSCALIGPNGTK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.91
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695669) is ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1Cl.

What is the InChIKey of ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is AMQSCALIGPNGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN4O3S/c1-4-32-22(31)20-14(3)27-23-28-24(34-5-2)29-30(23)21(20)17-12-16(25)10-11-19(17)33-13-15-8-6-7-9-18(15)26/h6-12,21H,4-5,13H2,1-3H3,(H,27,28,29).

What are the key properties of ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 563.91 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).