5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C17H22N4O4S — CID 110381627

About 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 110381627) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 110381627
• Molecular Formula: C17H22N4O4S
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.14
• IUPAC Name: 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCOc1c(OC)cccc1C(c1sc2ncnn2c1O)N(C)CCO
• InChI: InChI=1S/C17H22N4O4S/c1-4-25-14-11(6-5-7-12(14)24-3)13(20(2)8-9-22)15-16(23)21-17(26-15)18-10-19-21/h5-7,10,13,22-23H,4,8-9H2,1-3H3
• InChIKey: COHRSQJLVFYXEP-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 92.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 110381627) is 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1c(OC)cccc1C(c1sc2ncnn2c1O)N(C)CCO.

What is the InChIKey of 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is COHRSQJLVFYXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-25-14-11(6-5-7-12(14)24-3)13(20(2)8-9-22)15-16(23)21-17(26-15)18-10-19-21/h5-7,10,13,22-23H,4,8-9H2,1-3H3.

What are the key properties of 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 378.45 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-ethoxy-3-methoxyphenyl)-[2-hydroxyethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 110381627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).