3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine

C29H38N6O — CID 166632549

About 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166632549) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 166632549
• Molecular Formula: C29H38N6O
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.31
• IUPAC Name: 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccnn2C)cc1
• InChI: InChI=1S/C29H38N6O/c1-5-8-10-28-31-29(24-13-17-26(18-14-24)36-22-9-21-34(6-2)7-3)32-35(28)25-15-11-23(12-16-25)27-19-20-30-33(27)4/h11-20H,5-10,21-22H2,1-4H3
• InChIKey: JWJAAGLQNAUPLK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 61.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166632549) is 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccnn2C)cc1.

What is the InChIKey of 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is JWJAAGLQNAUPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c1-5-8-10-28-31-29(24-13-17-26(18-14-24)36-22-9-21-34(6-2)7-3)32-35(28)25-15-11-23(12-16-25)27-19-20-30-33(27)4/h11-20H,5-10,21-22H2,1-4H3.

What are the key properties of 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 486.66 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166632549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).