4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole

C21H33N3 — CID 5197930

IUPAC4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole
SMILESC=CC(CCCC)(CCCC)n1nnc2c(CCCC)cccc21
InChIInChI=1S/C21H33N3/c1-5-9-13-18-14-12-15-19-20(18)22-23-24(19)21(8-4,16-10-6-2)17-11-7-3/h8,12,14-15H,4-7,9-11,13,16-17H2,1-3H3
InChIKeyUBPGUNYEKVDFEJ-UHFFFAOYSA-N
MW327.52 g/mol
LogP6.04
Rot. Bonds11

About 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole

4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole (PubChem CID 5197930) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole.

Molecular Properties

Compound Name4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole
PubChem CID5197930
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole
SMILESC=CC(CCCC)(CCCC)n1nnc2c(CCCC)cccc21
InChIInChI=1S/C21H33N3/c1-5-9-13-18-14-12-15-19-20(18)22-23-24(19)21(8-4,16-10-6-2)17-11-7-3/h8,12,14-15H,4-7,9-11,13,16-17H2,1-3H3
InChIKeyUBPGUNYEKVDFEJ-UHFFFAOYSA-N
XLogP6.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole?
The IUPAC name of 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole (CID 5197930) is 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole.
What is the SMILES notation for 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole?
The canonical SMILES for 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole is C=CC(CCCC)(CCCC)n1nnc2c(CCCC)cccc21.
What is the InChIKey of 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole?
The InChIKey is UBPGUNYEKVDFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-5-9-13-18-14-12-15-19-20(18)22-23-24(19)21(8-4,16-10-6-2)17-11-7-3/h8,12,14-15H,4-7,9-11,13,16-17H2,1-3H3.
What are the key properties of 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole?
4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole has a molecular weight of 327.52 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(5-ethenylnonan-5-yl)benzotriazole is sourced from PubChem (CID 5197930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).