3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine

C28H32N4O — CID 162648730

IUPAC3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N4O/c1-3-31(4-2)20-11-21-33-26-18-16-25(17-19-26)28-27(24-14-9-6-10-15-24)29-30-32(28)22-23-12-7-5-8-13-23/h5-10,12-19H,3-4,11,20-22H2,1-2H3
InChIKeyDUQSWLLXMYNLOO-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.77
Rot. Bonds11

About 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine

3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 162648730) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine
PubChem CID162648730
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N4O/c1-3-31(4-2)20-11-21-33-26-18-16-25(17-19-26)28-27(24-14-9-6-10-15-24)29-30-32(28)22-23-12-7-5-8-13-23/h5-10,12-19H,3-4,11,20-22H2,1-2H3
InChIKeyDUQSWLLXMYNLOO-UHFFFAOYSA-N
XLogP5.77
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine (CID 162648730) is 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is DUQSWLLXMYNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-3-31(4-2)20-11-21-33-26-18-16-25(17-19-26)28-27(24-14-9-6-10-15-24)29-30-32(28)22-23-12-7-5-8-13-23/h5-10,12-19H,3-4,11,20-22H2,1-2H3.
What are the key properties of 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine?
3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 440.59 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 162648730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).