2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C17H21N4OS+ — CID 7293457

About 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7293457) has the molecular formula C17H21N4OS+ and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7293457
• Molecular Formula: C17H21N4OS+
• Molecular Weight: 329.45 g/mol
• Exact Mass: 329.14
• IUPAC Name: 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@@H](c3ccccc3)[NH+]3CCCC3)c(O)n2n1
• InChI: InChI=1S/C17H20N4OS/c1-2-13-18-17-21(19-13)16(22)15(23-17)14(20-10-6-7-11-20)12-8-4-3-5-9-12/h3-5,8-9,14,22H,2,6-7,10-11H2,1H3/p+1/t14-/m1/s1
• InChIKey: FCQBHGQWSQEIDD-CQSZACIVSA-O
• XLogP: 1.83
• TPSA: 54.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.45
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7293457) is 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3ccccc3)[NH+]3CCCC3)c(O)n2n1.

What is the InChIKey of 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is FCQBHGQWSQEIDD-CQSZACIVSA-O. The full InChI is InChI=1S/C17H20N4OS/c1-2-13-18-17-21(19-13)16(22)15(23-17)14(20-10-6-7-11-20)12-8-4-3-5-9-12/h3-5,8-9,14,22H,2,6-7,10-11H2,1H3/p+1/t14-/m1/s1.

What are the key properties of 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 329.45 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7293457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).