5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C17H21N4O3S+ — CID 7105295

About 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7105295) has the molecular formula C17H21N4O3S+ and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7105295
• Molecular Formula: C17H21N4O3S+
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.13
• IUPAC Name: 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1cccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2CCOCC2)c1
• InChI: InChI=1S/C17H20N4O3S/c1-11-18-17-21(19-11)16(22)15(25-17)14(20-6-8-24-9-7-20)12-4-3-5-13(10-12)23-2/h3-5,10,14,22H,6-9H2,1-2H3/p+1/t14-/m0/s1
• InChIKey: JHVYKKQAAJZRIN-AWEZNQCLSA-O
• XLogP: 0.82
• TPSA: 73.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7105295) is 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2CCOCC2)c1.

What is the InChIKey of 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is JHVYKKQAAJZRIN-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H20N4O3S/c1-11-18-17-21(19-11)16(22)15(25-17)14(20-6-8-24-9-7-20)12-4-3-5-13(10-12)23-2/h3-5,10,14,22H,6-9H2,1-2H3/p+1/t14-/m0/s1.

What are the key properties of 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 361.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7105295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).