5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C23H24BrN5OS — CID 30677182

About 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677182) has the molecular formula C23H24BrN5OS and a molecular weight of 498.45 g/mol. Its IUPAC name is 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30677182
• Molecular Formula: C23H24BrN5OS
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.09
• IUPAC Name: 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1
• InChI: InChI=1S/C23H24BrN5OS/c1-2-19-25-23-29(26-19)22(30)21(31-23)20(16-7-6-8-17(24)15-16)28-13-11-27(12-14-28)18-9-4-3-5-10-18/h3-10,15,20,30H,2,11-14H2,1H3/t20-/m0/s1
• InChIKey: GUEUJCRVIDHDFV-FQEVSTJZSA-N
• XLogP: 4.73
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677182) is 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1.

What is the InChIKey of 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is GUEUJCRVIDHDFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24BrN5OS/c1-2-19-25-23-29(26-19)22(30)21(31-23)20(16-7-6-8-17(24)15-16)28-13-11-27(12-14-28)18-9-4-3-5-10-18/h3-10,15,20,30H,2,11-14H2,1H3/t20-/m0/s1.

What are the key properties of 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 498.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).