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

C21H27BrN4O2S — CID 136761569

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

ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136761569) has the molecular formula C21H27BrN4O2S and a molecular weight of 479.44 g/mol. Its IUPAC name is ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136761569
• Molecular Formula: C21H27BrN4O2S
• Molecular Weight: 479.44 g/mol
• Exact Mass: 478.10
• IUPAC Name: ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C21H27BrN4O2S/c1-4-6-7-8-13-29-21-24-20-23-14(3)17(19(27)28-5-2)18(26(20)25-21)15-9-11-16(22)12-10-15/h9-12,18H,4-8,13H2,1-3H3,(H,23,24,25)/t18-/m1/s1
• InChIKey: WUILARUTCGTUGV-GOSISDBHSA-N
• XLogP: 5.57
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.44
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136761569) is ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N2.

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

The InChIKey is WUILARUTCGTUGV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27BrN4O2S/c1-4-6-7-8-13-29-21-24-20-23-14(3)17(19(27)28-5-2)18(26(20)25-21)15-9-11-16(22)12-10-15/h9-12,18H,4-8,13H2,1-3H3,(H,23,24,25)/t18-/m1/s1.

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

ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 479.44 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136761569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).