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

C31H38N4O2 — CID 166631239

IUPAC3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H38N4O2/c1-4-7-14-30-32-31(25-15-19-27(20-16-25)36-24-11-23-34(5-2)6-3)33-35(30)26-17-21-29(22-18-26)37-28-12-9-8-10-13-28/h8-10,12-13,15-22H,4-7,11,14,23-24H2,1-3H3
InChIKeyDFNIAVHTBRRSIE-UHFFFAOYSA-N
MW498.67 g/mol
LogP7.18
Rot. Bonds14

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

3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166631239) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID166631239
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H38N4O2/c1-4-7-14-30-32-31(25-15-19-27(20-16-25)36-24-11-23-34(5-2)6-3)33-35(30)26-17-21-29(22-18-26)37-28-12-9-8-10-13-28/h8-10,12-13,15-22H,4-7,11,14,23-24H2,1-3H3
InChIKeyDFNIAVHTBRRSIE-UHFFFAOYSA-N
XLogP7.18
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166631239) is 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is DFNIAVHTBRRSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-4-7-14-30-32-31(25-15-19-27(20-16-25)36-24-11-23-34(5-2)6-3)33-35(30)26-17-21-29(22-18-26)37-28-12-9-8-10-13-28/h8-10,12-13,15-22H,4-7,11,14,23-24H2,1-3H3.
What are the key properties of 3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 498.67 g/mol, XLogP of 7.18, 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-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166631239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).