1-[3-(4-ethylphenoxy)propyl]benzotriazole

C17H19N3O — CID 2991798

IUPAC1-[3-(4-ethylphenoxy)propyl]benzotriazole
SMILESCCc1ccc(OCCCn2nnc3ccccc32)cc1
InChIInChI=1S/C17H19N3O/c1-2-14-8-10-15(11-9-14)21-13-5-12-20-17-7-4-3-6-16(17)18-19-20/h3-4,6-11H,2,5,12-13H2,1H3
InChIKeyLZCYTVNCJZRCNX-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.46
Rot. Bonds6

About 1-[3-(4-ethylphenoxy)propyl]benzotriazole

1-[3-(4-ethylphenoxy)propyl]benzotriazole (PubChem CID 2991798) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[3-(4-ethylphenoxy)propyl]benzotriazole.

Molecular Properties

Compound Name1-[3-(4-ethylphenoxy)propyl]benzotriazole
PubChem CID2991798
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[3-(4-ethylphenoxy)propyl]benzotriazole
SMILESCCc1ccc(OCCCn2nnc3ccccc32)cc1
InChIInChI=1S/C17H19N3O/c1-2-14-8-10-15(11-9-14)21-13-5-12-20-17-7-4-3-6-16(17)18-19-20/h3-4,6-11H,2,5,12-13H2,1H3
InChIKeyLZCYTVNCJZRCNX-UHFFFAOYSA-N
XLogP3.46
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-(4-ethylphenoxy)propyl]benzotriazole?
The IUPAC name of 1-[3-(4-ethylphenoxy)propyl]benzotriazole (CID 2991798) is 1-[3-(4-ethylphenoxy)propyl]benzotriazole.
What is the SMILES notation for 1-[3-(4-ethylphenoxy)propyl]benzotriazole?
The canonical SMILES for 1-[3-(4-ethylphenoxy)propyl]benzotriazole is CCc1ccc(OCCCn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-ethylphenoxy)propyl]benzotriazole?
The InChIKey is LZCYTVNCJZRCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-14-8-10-15(11-9-14)21-13-5-12-20-17-7-4-3-6-16(17)18-19-20/h3-4,6-11H,2,5,12-13H2,1H3.
What are the key properties of 1-[3-(4-ethylphenoxy)propyl]benzotriazole?
1-[3-(4-ethylphenoxy)propyl]benzotriazole has a molecular weight of 281.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylphenoxy)propyl]benzotriazole is sourced from PubChem (CID 2991798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).