4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile

C32H37N5O — CID 166628942

About 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile

4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile (PubChem CID 166628942) has the molecular formula C32H37N5O and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile
• PubChem CID: 166628942
• Molecular Formula: C32H37N5O
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.30
• IUPAC Name: 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C32H37N5O/c1-4-7-9-31-34-32(28-16-20-30(21-17-28)38-23-8-22-36(5-2)6-3)35-37(31)29-18-14-27(15-19-29)26-12-10-25(24-33)11-13-26/h10-21H,4-9,22-23H2,1-3H3
• InChIKey: PRFQXDKKDJBDBA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 66.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile (CID 166628942) is 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile?

The InChIKey is PRFQXDKKDJBDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O/c1-4-7-9-31-34-32(28-16-20-30(21-17-28)38-23-8-22-36(5-2)6-3)35-37(31)29-18-14-27(15-19-29)26-12-10-25(24-33)11-13-26/h10-21H,4-9,22-23H2,1-3H3.

What are the key properties of 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile?

4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile has a molecular weight of 507.68 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 166628942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).