1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole

C16H17N3O — CID 2986045

IUPAC1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole
SMILESCc1ccc(OCCn2nnc3ccccc32)cc1C
InChIInChI=1S/C16H17N3O/c1-12-7-8-14(11-13(12)2)20-10-9-19-16-6-4-3-5-15(16)17-18-19/h3-8,11H,9-10H2,1-2H3
InChIKeyWDJLNQXNHQRUQC-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.13
Rot. Bonds4

About 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole

1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole (PubChem CID 2986045) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole
PubChem CID2986045
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole
SMILESCc1ccc(OCCn2nnc3ccccc32)cc1C
InChIInChI=1S/C16H17N3O/c1-12-7-8-14(11-13(12)2)20-10-9-19-16-6-4-3-5-15(16)17-18-19/h3-8,11H,9-10H2,1-2H3
InChIKeyWDJLNQXNHQRUQC-UHFFFAOYSA-N
XLogP3.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole (CID 2986045) is 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole is Cc1ccc(OCCn2nnc3ccccc32)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole?
The InChIKey is WDJLNQXNHQRUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-7-8-14(11-13(12)2)20-10-9-19-16-6-4-3-5-15(16)17-18-19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole?
1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole has a molecular weight of 267.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)ethyl]benzotriazole is sourced from PubChem (CID 2986045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).