1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole

C18H21N3O — CID 6490958

IUPAC1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole
SMILESCc1ccc(C)c(OCCCCn2nnc3ccccc32)c1
InChIInChI=1S/C18H21N3O/c1-14-9-10-15(2)18(13-14)22-12-6-5-11-21-17-8-4-3-7-16(17)19-20-21/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChIKeyXLZZCFHYUNGCRN-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.91
Rot. Bonds6

About 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole

1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole (PubChem CID 6490958) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole
PubChem CID6490958
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole
SMILESCc1ccc(C)c(OCCCCn2nnc3ccccc32)c1
InChIInChI=1S/C18H21N3O/c1-14-9-10-15(2)18(13-14)22-12-6-5-11-21-17-8-4-3-7-16(17)19-20-21/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChIKeyXLZZCFHYUNGCRN-UHFFFAOYSA-N
XLogP3.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.91
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-[4-(2,5-dimethylphenoxy)butyl]benzotriazole?
The IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole (CID 6490958) is 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole.
What is the SMILES notation for 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole?
The canonical SMILES for 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole is Cc1ccc(C)c(OCCCCn2nnc3ccccc32)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole?
The InChIKey is XLZZCFHYUNGCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-14-9-10-15(2)18(13-14)22-12-6-5-11-21-17-8-4-3-7-16(17)19-20-21/h3-4,7-10,13H,5-6,11-12H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole?
1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole has a molecular weight of 295.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenoxy)butyl]benzotriazole is sourced from PubChem (CID 6490958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).