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

C31H37ClN4O2 — CID 166628330

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

3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166628330) has the molecular formula C31H37ClN4O2 and a molecular weight of 533.12 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 166628330
• Molecular Formula: C31H37ClN4O2
• Molecular Weight: 533.12 g/mol
• Exact Mass: 532.26
• IUPAC Name: 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H37ClN4O2/c1-4-7-9-30-33-31(24-10-16-27(17-11-24)37-23-8-22-35(5-2)6-3)34-36(30)26-14-20-29(21-15-26)38-28-18-12-25(32)13-19-28/h10-21H,4-9,22-23H2,1-3H3
• InChIKey: BCZYUWRBUQENBB-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.12
LogP ≤ 5	7.83
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 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166628330) is 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)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-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is BCZYUWRBUQENBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O2/c1-4-7-9-30-33-31(24-10-16-27(17-11-24)37-23-8-22-35(5-2)6-3)34-36(30)26-14-20-29(21-15-26)38-28-18-12-25(32)13-19-28/h10-21H,4-9,22-23H2,1-3H3.

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

3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 533.12 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166628330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).