2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide

C20H21Br2N5S — CID 73242621

About 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide

2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide (PubChem CID 73242621) has the molecular formula C20H21Br2N5S and a molecular weight of 523.30 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide.

Molecular Properties

• Compound Name: 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide
• PubChem CID: 73242621
• Molecular Formula: C20H21Br2N5S
• Molecular Weight: 523.30 g/mol
• Exact Mass: 520.99
• IUPAC Name: 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide
• SMILES: Br.CCN1C(c2ccc(Br)cc2)=CSC1=C(C#N)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H20BrN5S.BrH/c1-2-25-17(14-7-9-15(21)10-8-14)13-27-20(25)16(12-22)19-24-23-18-6-4-3-5-11-26(18)19;/h7-10,13H,2-6,11H2,1H3;1H
• InChIKey: FDXWBYIXGYUTGY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 57.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.30
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide?

The IUPAC name of 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide (CID 73242621) is 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide.

What is the SMILES notation for 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide?

The canonical SMILES for 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide is Br.CCN1C(c2ccc(Br)cc2)=CSC1=C(C#N)c1nnc2n1CCCCC2.

What is the InChIKey of 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide?

The InChIKey is FDXWBYIXGYUTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5S.BrH/c1-2-25-17(14-7-9-15(21)10-8-14)13-27-20(25)16(12-22)19-24-23-18-6-4-3-5-11-26(18)19;/h7-10,13H,2-6,11H2,1H3;1H.

What are the key properties of 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide?

2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide has a molecular weight of 523.30 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide is sourced from PubChem (CID 73242621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).