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

C26H25N5OS — CID 2315210

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

(2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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 2315210) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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: (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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: 2315210
• Molecular Formula: C26H25N5OS
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.18
• IUPAC Name: (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• SMILES: CCOc1ccc(C2=CS/C(=C(/C#N)c3nnc4n3CCCCC4)N2c2ccccc2)cc1
• InChI: InChI=1S/C26H25N5OS/c1-2-32-21-14-12-19(13-15-21)23-18-33-26(31(23)20-9-5-3-6-10-20)22(17-27)25-29-28-24-11-7-4-8-16-30(24)25/h3,5-6,9-10,12-15,18H,2,4,7-8,11,16H2,1H3/b26-22-
• InChIKey: JYFNEQKBYQQQRL-ROMGYVFFSA-N
• XLogP: 5.85
• TPSA: 66.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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 (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 2315210) is (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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 (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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 (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is CCOc1ccc(C2=CS/C(=C(/C#N)c3nnc4n3CCCCC4)N2c2ccccc2)cc1.

What is the InChIKey of (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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 JYFNEQKBYQQQRL-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-2-32-21-14-12-19(13-15-21)23-18-33-26(31(23)20-9-5-3-6-10-20)22(17-27)25-29-28-24-11-7-4-8-16-30(24)25/h3,5-6,9-10,12-15,18H,2,4,7-8,11,16H2,1H3/b26-22-.

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

(2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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 455.59 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-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 2315210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).