1-octylbenzotriazole

C14H21N3 — CID 3678166

IUPAC1-octylbenzotriazole
SMILESCCCCCCCCn1nnc2ccccc21
InChIInChI=1S/C14H21N3/c1-2-3-4-5-6-9-12-17-14-11-8-7-10-13(14)15-16-17/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyDMJFSRDJSLYNCP-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.79
Rot. Bonds7

About 1-octylbenzotriazole

1-octylbenzotriazole (PubChem CID 3678166) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-octylbenzotriazole.

Molecular Properties

Compound Name1-octylbenzotriazole
PubChem CID3678166
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name1-octylbenzotriazole
SMILESCCCCCCCCn1nnc2ccccc21
InChIInChI=1S/C14H21N3/c1-2-3-4-5-6-9-12-17-14-11-8-7-10-13(14)15-16-17/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyDMJFSRDJSLYNCP-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-octylbenzotriazole?
The IUPAC name of 1-octylbenzotriazole (CID 3678166) is 1-octylbenzotriazole.
What is the SMILES notation for 1-octylbenzotriazole?
The canonical SMILES for 1-octylbenzotriazole is CCCCCCCCn1nnc2ccccc21.
What is the InChIKey of 1-octylbenzotriazole?
The InChIKey is DMJFSRDJSLYNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-3-4-5-6-9-12-17-14-11-8-7-10-13(14)15-16-17/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of 1-octylbenzotriazole?
1-octylbenzotriazole has a molecular weight of 231.34 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylbenzotriazole is sourced from PubChem (CID 3678166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).