2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione

C20H15N5O3S — CID 51421107

About 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione (PubChem CID 51421107) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 51421107
• Molecular Formula: C20H15N5O3S
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.09
• IUPAC Name: 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione
• SMILES: COc1ccc(-c2nnc3sc([C@H](C)N4C(=O)c5ccccc5C4=O)nn23)cc1
• InChI: InChI=1S/C20H15N5O3S/c1-11(24-18(26)14-5-3-4-6-15(14)19(24)27)17-23-25-16(21-22-20(25)29-17)12-7-9-13(28-2)10-8-12/h3-11H,1-2H3/t11-/m0/s1
• InChIKey: ABAGTJARVQFMJH-NSHDSACASA-N
• XLogP: 3.22
• TPSA: 89.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione (CID 51421107) is 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione is COc1ccc(-c2nnc3sc([C@H](C)N4C(=O)c5ccccc5C4=O)nn23)cc1.

What is the InChIKey of 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione?

The InChIKey is ABAGTJARVQFMJH-NSHDSACASA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-11(24-18(26)14-5-3-4-6-15(14)19(24)27)17-23-25-16(21-22-20(25)29-17)12-7-9-13(28-2)10-8-12/h3-11H,1-2H3/t11-/m0/s1.

What are the key properties of 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione?

2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione has a molecular weight of 405.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 51421107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).