1-(benzotriazol-2-yl)butyl 2-chloroacetate

C12H14ClN3O2 — CID 10516011

IUPAC1-(benzotriazol-2-yl)butyl 2-chloroacetate
SMILESCCCC(OC(=O)CCl)n1nc2ccccc2n1
InChIInChI=1S/C12H14ClN3O2/c1-2-5-11(18-12(17)8-13)16-14-9-6-3-4-7-10(9)15-16/h3-4,6-7,11H,2,5,8H2,1H3
InChIKeyDMGDWDFXCVUZQZ-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.51
Rot. Bonds5

About 1-(benzotriazol-2-yl)butyl 2-chloroacetate

1-(benzotriazol-2-yl)butyl 2-chloroacetate (PubChem CID 10516011) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 1-(benzotriazol-2-yl)butyl 2-chloroacetate.

Molecular Properties

Compound Name1-(benzotriazol-2-yl)butyl 2-chloroacetate
PubChem CID10516011
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name1-(benzotriazol-2-yl)butyl 2-chloroacetate
SMILESCCCC(OC(=O)CCl)n1nc2ccccc2n1
InChIInChI=1S/C12H14ClN3O2/c1-2-5-11(18-12(17)8-13)16-14-9-6-3-4-7-10(9)15-16/h3-4,6-7,11H,2,5,8H2,1H3
InChIKeyDMGDWDFXCVUZQZ-UHFFFAOYSA-N
XLogP2.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(benzotriazol-2-yl)butyl 2-chloroacetate 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

[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
4-phenylbut-3-yn-2-yl 2-chloroacetate
CID 11322025
2-decan-5-ylbenzotriazole
CID 10264563
[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate
CID 3721873
1-[1-(2-ethylphenoxy)butyl]benzotriazole
CID 10803833
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
CID 40530281
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568
benzotriazole-2-carboxylic acid;ethane
CID 90724390
[(2S)-pentan-2-yl] benzoate
CID 101019298
[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate
CID 155047823

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-2-yl)butyl 2-chloroacetate?
The IUPAC name of 1-(benzotriazol-2-yl)butyl 2-chloroacetate (CID 10516011) is 1-(benzotriazol-2-yl)butyl 2-chloroacetate.
What is the SMILES notation for 1-(benzotriazol-2-yl)butyl 2-chloroacetate?
The canonical SMILES for 1-(benzotriazol-2-yl)butyl 2-chloroacetate is CCCC(OC(=O)CCl)n1nc2ccccc2n1.
What is the InChIKey of 1-(benzotriazol-2-yl)butyl 2-chloroacetate?
The InChIKey is DMGDWDFXCVUZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-2-5-11(18-12(17)8-13)16-14-9-6-3-4-7-10(9)15-16/h3-4,6-7,11H,2,5,8H2,1H3.
What are the key properties of 1-(benzotriazol-2-yl)butyl 2-chloroacetate?
1-(benzotriazol-2-yl)butyl 2-chloroacetate has a molecular weight of 267.72 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-2-yl)butyl 2-chloroacetate is sourced from PubChem (CID 10516011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).