3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H23N5OS — CID 95182742

About 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 95182742) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 95182742
• Molecular Formula: C18H23N5OS
• Molecular Weight: 357.48 g/mol
• Exact Mass: 357.16
• IUPAC Name: 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: C[C@@H](Oc1ccccc1)c1nn2c(CN3CCCCCC3)nnc2s1
• InChI: InChI=1S/C18H23N5OS/c1-14(24-15-9-5-4-6-10-15)17-21-23-16(19-20-18(23)25-17)13-22-11-7-2-3-8-12-22/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3/t14-/m1/s1
• InChIKey: TVBKKRAVHPOJPV-CQSZACIVSA-N
• XLogP: 3.70
• TPSA: 55.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 95182742) is 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C[C@@H](Oc1ccccc1)c1nn2c(CN3CCCCCC3)nnc2s1.

What is the InChIKey of 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is TVBKKRAVHPOJPV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-14(24-15-9-5-4-6-10-15)17-21-23-16(19-20-18(23)25-17)13-22-11-7-2-3-8-12-22/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3/t14-/m1/s1.

What are the key properties of 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 357.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 95182742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).