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

C23H23BrN4O2S — CID 135468930

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

ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135468930) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)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-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135468930
• Molecular Formula: C23H23BrN4O2S
• Molecular Weight: 499.43 g/mol
• Exact Mass: 498.07
• IUPAC Name: ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2C1c1ccc(Br)cc1
• InChI: InChI=1S/C23H23BrN4O2S/c1-4-30-21(29)19-15(3)25-22-26-23(31-13-16-7-5-6-14(2)12-16)27-28(22)20(19)17-8-10-18(24)11-9-17/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)
• InChIKey: PTYBJMPOCHPZAT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.43
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)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-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135468930) is ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)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-[(3-methylphenyl)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-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2C1c1ccc(Br)cc1.

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

The InChIKey is PTYBJMPOCHPZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-4-30-21(29)19-15(3)25-22-26-23(31-13-16-7-5-6-14(2)12-16)27-28(22)20(19)17-8-10-18(24)11-9-17/h5-12,20H,4,13H2,1-3H3,(H,25,26,27).

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

ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 499.43 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135468930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).