1-[4-(4-chlorophenoxy)butyl]benzotriazole

C16H16ClN3O — CID 3161279

IUPAC1-[4-(4-chlorophenoxy)butyl]benzotriazole
SMILESClc1ccc(OCCCCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H16ClN3O/c17-13-7-9-14(10-8-13)21-12-4-3-11-20-16-6-2-1-5-15(16)18-19-20/h1-2,5-10H,3-4,11-12H2
InChIKeyQGIHATARRHUIPZ-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.94
Rot. Bonds6

About 1-[4-(4-chlorophenoxy)butyl]benzotriazole

1-[4-(4-chlorophenoxy)butyl]benzotriazole (PubChem CID 3161279) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)butyl]benzotriazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)butyl]benzotriazole
PubChem CID3161279
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-[4-(4-chlorophenoxy)butyl]benzotriazole
SMILESClc1ccc(OCCCCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H16ClN3O/c17-13-7-9-14(10-8-13)21-12-4-3-11-20-16-6-2-1-5-15(16)18-19-20/h1-2,5-10H,3-4,11-12H2
InChIKeyQGIHATARRHUIPZ-UHFFFAOYSA-N
XLogP3.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.94
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-(4-chlorophenoxy)butyl]benzotriazole?
The IUPAC name of 1-[4-(4-chlorophenoxy)butyl]benzotriazole (CID 3161279) is 1-[4-(4-chlorophenoxy)butyl]benzotriazole.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)butyl]benzotriazole?
The canonical SMILES for 1-[4-(4-chlorophenoxy)butyl]benzotriazole is Clc1ccc(OCCCCn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)butyl]benzotriazole?
The InChIKey is QGIHATARRHUIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-13-7-9-14(10-8-13)21-12-4-3-11-20-16-6-2-1-5-15(16)18-19-20/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 1-[4-(4-chlorophenoxy)butyl]benzotriazole?
1-[4-(4-chlorophenoxy)butyl]benzotriazole has a molecular weight of 301.78 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)butyl]benzotriazole is sourced from PubChem (CID 3161279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).