4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate

C13H16BrN3O2 — CID 166061815

IUPAC4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
SMILESCC(=O)OCCCCn1nnc2c(C)c(Br)ccc21
InChIInChI=1S/C13H16BrN3O2/c1-9-11(14)5-6-12-13(9)15-16-17(12)7-3-4-8-19-10(2)18/h5-6H,3-4,7-8H2,1-2H3
InChIKeyXOJLTTLMXPSNAX-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.85
Rot. Bonds5

About 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate

4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate (PubChem CID 166061815) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate.

Molecular Properties

Compound Name4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
PubChem CID166061815
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
SMILESCC(=O)OCCCCn1nnc2c(C)c(Br)ccc21
InChIInChI=1S/C13H16BrN3O2/c1-9-11(14)5-6-12-13(9)15-16-17(12)7-3-4-8-19-10(2)18/h5-6H,3-4,7-8H2,1-2H3
InChIKeyXOJLTTLMXPSNAX-UHFFFAOYSA-N
XLogP2.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol
CID 166061587
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid
CID 158229360
3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
CID 175315687
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
CID 175838615
ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
CID 169261546
3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838680
tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
CID 146670766
3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838581
11-acetyloxyundecyl acetate
CID 87784419
3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175951948
5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole
CID 166061598

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate?
The IUPAC name of 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate (CID 166061815) is 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate.
What is the SMILES notation for 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate?
The canonical SMILES for 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate is CC(=O)OCCCCn1nnc2c(C)c(Br)ccc21.
What is the InChIKey of 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate?
The InChIKey is XOJLTTLMXPSNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-9-11(14)5-6-12-13(9)15-16-17(12)7-3-4-8-19-10(2)18/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate?
4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate has a molecular weight of 326.19 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate is sourced from PubChem (CID 166061815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).