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

C17H22N4O4S — CID 110381596

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

5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 110381596) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 110381596
• Molecular Formula: C17H22N4O4S
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.14
• IUPAC Name: 5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCN(CCO)C(c1ccc(OC)c(OC)c1)c1sc2ncnn2c1O
• InChI: InChI=1S/C17H22N4O4S/c1-4-20(7-8-22)14(11-5-6-12(24-2)13(9-11)25-3)15-16(23)21-17(26-15)18-10-19-21/h5-6,9-10,14,22-23H,4,7-8H2,1-3H3
• InChIKey: XBGOVABASIYSSP-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-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 110381596) is 5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCN(CCO)C(c1ccc(OC)c(OC)c1)c1sc2ncnn2c1O.

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

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

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

5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)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-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 110381596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).