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

C22H21BrN4O2S — CID 136878318

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

ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136878318) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136878318
• Molecular Formula: C22H21BrN4O2S
• Molecular Weight: 485.41 g/mol
• Exact Mass: 484.06
• IUPAC Name: ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1cccc(Br)c1
• InChI: InChI=1S/C22H21BrN4O2S/c1-3-29-20(28)18-14(2)24-21-25-22(30-13-15-8-5-4-6-9-15)26-27(21)19(18)16-10-7-11-17(23)12-16/h4-12,19H,3,13H2,1-2H3,(H,24,25,26)/t19-/m0/s1
• InChIKey: VTMBGKCTIUNWDF-IBGZPJMESA-N
• XLogP: 5.18
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136878318) is ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1cccc(Br)c1.

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

The InChIKey is VTMBGKCTIUNWDF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-3-29-20(28)18-14(2)24-21-25-22(30-13-15-8-5-4-6-9-15)26-27(21)19(18)16-10-7-11-17(23)12-16/h4-12,19H,3,13H2,1-2H3,(H,24,25,26)/t19-/m0/s1.

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

ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 485.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136878318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).