2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide

C28H25N5O2 — CID 142735809

About 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide

2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide (PubChem CID 142735809) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide
• PubChem CID: 142735809
• Molecular Formula: C28H25N5O2
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide
• SMILES: COc1ccc(/C=C(\C#N)c2ccc(-c3cn(C(C)C(=O)N(C)c4ccccc4)nn3)cc2)cc1
• InChI: InChI=1S/C28H25N5O2/c1-20(28(34)32(2)25-7-5-4-6-8-25)33-19-27(30-31-33)23-13-11-22(12-14-23)24(18-29)17-21-9-15-26(35-3)16-10-21/h4-17,19-20H,1-3H3/b24-17+
• InChIKey: CWKLRWIUDGUAPB-JJIBRWJFSA-N
• XLogP: 5.24
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide?

The IUPAC name of 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide (CID 142735809) is 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide.

What is the SMILES notation for 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide?

The canonical SMILES for 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide is COc1ccc(/C=C(\C#N)c2ccc(-c3cn(C(C)C(=O)N(C)c4ccccc4)nn3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide?

The InChIKey is CWKLRWIUDGUAPB-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-20(28(34)32(2)25-7-5-4-6-8-25)33-19-27(30-31-33)23-13-11-22(12-14-23)24(18-29)17-21-9-15-26(35-3)16-10-21/h4-17,19-20H,1-3H3/b24-17+.

What are the key properties of 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide?

2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide has a molecular weight of 463.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 142735809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).