5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H22N4O2S — CID 110382141

About 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 110382141) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 110382141
• Molecular Formula: C18H22N4O2S
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.15
• IUPAC Name: 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccc(C(c2sc3ncnn3c2O)N2CCCCCC2)cc1
• InChI: InChI=1S/C18H22N4O2S/c1-24-14-8-6-13(7-9-14)15(21-10-4-2-3-5-11-21)16-17(23)22-18(25-16)19-12-20-22/h6-9,12,15,23H,2-5,10-11H2,1H3
• InChIKey: XSTVZXRNBVMGND-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 110382141) is 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc(C(c2sc3ncnn3c2O)N2CCCCCC2)cc1.

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

The InChIKey is XSTVZXRNBVMGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-24-14-8-6-13(7-9-14)15(21-10-4-2-3-5-11-21)16-17(23)22-18(25-16)19-12-20-22/h6-9,12,15,23H,2-5,10-11H2,1H3.

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

5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 358.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[azepan-1-yl-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 110382141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).