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

C21H31N5O2S+2 — CID 7294368

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

2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294368) has the molecular formula C21H31N5O2S+2 and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7294368
• Molecular Formula: C21H31N5O2S+2
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.22
• IUPAC Name: 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1ccc(C(c2sc3nc(CC)nn3c2O)[NH+]2CC[NH+](CCO)CC2)cc1
• InChI: InChI=1S/C21H29N5O2S/c1-3-15-5-7-16(8-6-15)18(25-11-9-24(10-12-25)13-14-27)19-20(28)26-21(29-19)22-17(4-2)23-26/h5-8,18,27-28H,3-4,9-14H2,1-2H3/p+2
• InChIKey: ZBWQBANDIHKVIJ-UHFFFAOYSA-P
• XLogP: -0.51
• TPSA: 79.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294368) is 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1ccc(C(c2sc3nc(CC)nn3c2O)[NH+]2CC[NH+](CCO)CC2)cc1.

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

The InChIKey is ZBWQBANDIHKVIJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H29N5O2S/c1-3-15-5-7-16(8-6-15)18(25-11-9-24(10-12-25)13-14-27)19-20(28)26-21(29-19)22-17(4-2)23-26/h5-8,18,27-28H,3-4,9-14H2,1-2H3/p+2.

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

2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 417.58 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).