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

C19H26ClN5OS+2 — CID 7294270

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

5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294270) has the molecular formula C19H26ClN5OS+2 and a molecular weight of 407.97 g/mol. Its IUPAC name is 5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7294270
• Molecular Formula: C19H26ClN5OS+2
• Molecular Weight: 407.97 g/mol
• Exact Mass: 407.15
• IUPAC Name: 5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3cccc(Cl)c3)[NH+]3CC[NH+](CC)CC3)c(O)n2n1
• InChI: InChI=1S/C19H24ClN5OS/c1-3-15-21-19-25(22-15)18(26)17(27-19)16(13-6-5-7-14(20)12-13)24-10-8-23(4-2)9-11-24/h5-7,12,16,26H,3-4,8-11H2,1-2H3/p+2/t16-/m0/s1
• InChIKey: HFVFERNNPALZEV-INIZCTEOSA-P
• XLogP: 0.60
• TPSA: 59.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.97
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294270) is 5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-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-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccc(Cl)c3)[NH+]3CC[NH+](CC)CC3)c(O)n2n1.

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

The InChIKey is HFVFERNNPALZEV-INIZCTEOSA-P. The full InChI is InChI=1S/C19H24ClN5OS/c1-3-15-21-19-25(22-15)18(26)17(27-19)16(13-6-5-7-14(20)12-13)24-10-8-23(4-2)9-11-24/h5-7,12,16,26H,3-4,8-11H2,1-2H3/p+2/t16-/m0/s1.

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

5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 407.97 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).