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

C32H40N4O2 — CID 166633987

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

3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166633987) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 166633987
• Molecular Formula: C32H40N4O2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.32
• IUPAC Name: 3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H40N4O2/c1-5-8-10-31-33-32(27-15-21-30(22-16-27)38-24-9-23-35(6-2)7-3)34-36(31)28-17-11-25(12-18-28)26-13-19-29(37-4)20-14-26/h11-22H,5-10,23-24H2,1-4H3
• InChIKey: PMXLMFBAZHENOT-UHFFFAOYSA-N
• XLogP: 7.06
• 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	512.70
LogP ≤ 5	7.06
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-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166633987) is 3-[4-[5-butyl-1-[4-(4-methoxyphenyl)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-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?

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

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

The InChIKey is PMXLMFBAZHENOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-5-8-10-31-33-32(27-15-21-30(22-16-27)38-24-9-23-35(6-2)7-3)34-36(31)28-17-11-25(12-18-28)26-13-19-29(37-4)20-14-26/h11-22H,5-10,23-24H2,1-4H3.

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

3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 512.70 g/mol, XLogP of 7.06, 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-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166633987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).