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

C20H20FN5S — CID 2316909

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

(2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (PubChem CID 2316909) has the molecular formula C20H20FN5S and a molecular weight of 381.48 g/mol. Its IUPAC name is (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• PubChem CID: 2316909
• Molecular Formula: C20H20FN5S
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.14
• IUPAC Name: (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• SMILES: CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H20FN5S/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/b20-16+
• InChIKey: JFVUDXKWJOEWNA-CAPFRKAQSA-N
• XLogP: 4.40
• TPSA: 57.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	4.40
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 (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

The IUPAC name of (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 2316909) is (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

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

The canonical SMILES for (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2.

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

The InChIKey is JFVUDXKWJOEWNA-CAPFRKAQSA-N. The full InChI is InChI=1S/C20H20FN5S/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/b20-16+.

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

(2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile has a molecular weight of 381.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is sourced from PubChem (CID 2316909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).