ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate

C11H9Cl2N3O2 — CID 122241367

IUPACethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)10-6-16(15-14-10)7-3-4-8(12)9(13)5-7/h3-6H,2H2,1H3
InChIKeyCPYMSLLAYSUFLO-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.75
Rot. Bonds3

About ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate

ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 122241367) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID122241367
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Nameethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)10-6-16(15-14-10)7-3-4-8(12)9(13)5-7/h3-6H,2H2,1H3
InChIKeyCPYMSLLAYSUFLO-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 1-(3,4-dichlorophenyl)triazole-4-carboxylate 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 ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate (CID 122241367) is ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is CPYMSLLAYSUFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)10-6-16(15-14-10)7-3-4-8(12)9(13)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate 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 1-(3,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).