methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H22BrClN4O3S — CID 135664900

About methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664900) has the molecular formula C23H22BrClN4O3S and a molecular weight of 549.88 g/mol. Its IUPAC name is methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664900
• Molecular Formula: C23H22BrClN4O3S
• Molecular Weight: 549.88 g/mol
• Exact Mass: 548.03
• IUPAC Name: methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(Br)cc1C1C(C(=O)OC)=C(C)Nc2nc(SCc3ccccc3Cl)nn21
• InChI: InChI=1S/C23H22BrClN4O3S/c1-4-32-18-10-9-15(24)11-16(18)20-19(21(30)31-3)13(2)26-22-27-23(28-29(20)22)33-12-14-7-5-6-8-17(14)25/h5-11,20H,4,12H2,1-3H3,(H,26,27,28)
• InChIKey: BOWVPVQDIASQAG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.88
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664900) is methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccc(Br)cc1C1C(C(=O)OC)=C(C)Nc2nc(SCc3ccccc3Cl)nn21.

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

The InChIKey is BOWVPVQDIASQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4O3S/c1-4-32-18-10-9-15(24)11-16(18)20-19(21(30)31-3)13(2)26-22-27-23(28-29(20)22)33-12-14-7-5-6-8-17(14)25/h5-11,20H,4,12H2,1-3H3,(H,26,27,28).

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

methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 549.88 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).