2-[4-(4-methoxyphenyl)-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

C25H23N5OS — CID 3520139

About 2-[4-(4-methoxyphenyl)-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

2-[4-(4-methoxyphenyl)-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 3520139) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-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: 2-[4-(4-methoxyphenyl)-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: 3520139
• Molecular Formula: C25H23N5OS
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[4-(4-methoxyphenyl)-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: COc1ccc(C2=CSC(=C(C#N)c3nnc4n3CCCCC4)N2c2ccccc2)cc1
• InChI: InChI=1S/C25H23N5OS/c1-31-20-13-11-18(12-14-20)22-17-32-25(30(22)19-8-4-2-5-9-19)21(16-26)24-28-27-23-10-6-3-7-15-29(23)24/h2,4-5,8-9,11-14,17H,3,6-7,10,15H2,1H3
• InChIKey: BBBNPWIIWFFFGD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 66.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	5.46
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 2-[4-(4-methoxyphenyl)-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 2-[4-(4-methoxyphenyl)-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 3520139) is 2-[4-(4-methoxyphenyl)-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 2-[4-(4-methoxyphenyl)-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 2-[4-(4-methoxyphenyl)-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 COc1ccc(C2=CSC(=C(C#N)c3nnc4n3CCCCC4)N2c2ccccc2)cc1.

What is the InChIKey of 2-[4-(4-methoxyphenyl)-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 BBBNPWIIWFFFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-31-20-13-11-18(12-14-20)22-17-32-25(30(22)19-8-4-2-5-9-19)21(16-26)24-28-27-23-10-6-3-7-15-29(23)24/h2,4-5,8-9,11-14,17H,3,6-7,10,15H2,1H3.

What are the key properties of 2-[4-(4-methoxyphenyl)-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?

2-[4-(4-methoxyphenyl)-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 441.56 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenyl)-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 3520139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).