ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate

C11H9Cl2N3O2 — CID 56737256

IUPACethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1cc(-n2cnnc2)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)7-3-10(9(13)4-8(7)12)16-5-14-15-6-16/h3-6H,2H2,1H3
InChIKeyQHNOUUOPOXGQPO-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate

ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate (PubChem CID 56737256) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
PubChem CID56737256
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Nameethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1cc(-n2cnnc2)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)7-3-10(9(13)4-8(7)12)16-5-14-15-6-16/h3-6H,2H2,1H3
InChIKeyQHNOUUOPOXGQPO-UHFFFAOYSA-N
XLogP2.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate 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

ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate
CID 56737296
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 7-chloro-4-oxo-8-(1,2,4-triazol-4-yl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10570475
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
CID 56737246
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
CID 56737237
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate (CID 56737256) is ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate is CCOC(=O)c1cc(-n2cnnc2)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is QHNOUUOPOXGQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)7-3-10(9(13)4-8(7)12)16-5-14-15-6-16/h3-6H,2H2,1H3.
What are the key properties of ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate?
ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 286.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 56737256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).