[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate

C11H6Br3Cl2N3O2 — CID 56692672

IUPAC[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
SMILESO=C(OC(n1cncn1)C(Br)(Br)Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Br3Cl2N3O2/c12-11(13,14)10(19-5-17-4-18-19)21-9(20)7-2-1-6(15)3-8(7)16/h1-5,10H
InChIKeyWPBSCXNITIXYAW-UHFFFAOYSA-N
MW522.81 g/mol
LogP4.78
Rot. Bonds3

About [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate

[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate (PubChem CID 56692672) has the molecular formula C11H6Br3Cl2N3O2 and a molecular weight of 522.81 g/mol. Its IUPAC name is [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
PubChem CID56692672
Molecular FormulaC11H6Br3Cl2N3O2
Molecular Weight522.81 g/mol
Exact Mass518.74
IUPAC Name[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
SMILESO=C(OC(n1cncn1)C(Br)(Br)Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Br3Cl2N3O2/c12-11(13,14)10(19-5-17-4-18-19)21-9(20)7-2-1-6(15)3-8(7)16/h1-5,10H
InChIKeyWPBSCXNITIXYAW-UHFFFAOYSA-N
XLogP4.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.81
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate 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

4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
CID 23625915
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
1-(2,4-dichlorophenyl)-2-(2,3-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)ethanone
CID 20574483
3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid
CID 56984517
1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole
CID 70537048
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12774211
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
CID 139894512
2-(2,4-dichlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 20574461
1-[(E)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
CID 50988829
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468

Frequently Asked Questions

What is the IUPAC name of [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate (CID 56692672) is [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate is O=C(OC(n1cncn1)C(Br)(Br)Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate?
The InChIKey is WPBSCXNITIXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br3Cl2N3O2/c12-11(13,14)10(19-5-17-4-18-19)21-9(20)7-2-1-6(15)3-8(7)16/h1-5,10H.
What are the key properties of [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate?
[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate has a molecular weight of 522.81 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 56692672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).