ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate

C11H8Cl2N4O4 — CID 169401683

IUPACethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H8Cl2N4O4/c1-2-21-11(18)10-9(14-16-15-10)8-6(12)3-5(17(19)20)4-7(8)13/h3-4H,2H2,1H3,(H,14,15,16)
InChIKeyNRLMGPCLRVEXGX-UHFFFAOYSA-N
MW331.12 g/mol
LogP2.86
Rot. Bonds4

About ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate

ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate (PubChem CID 169401683) has the molecular formula C11H8Cl2N4O4 and a molecular weight of 331.12 g/mol. Its IUPAC name is ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
PubChem CID169401683
Molecular FormulaC11H8Cl2N4O4
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Nameethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H8Cl2N4O4/c1-2-21-11(18)10-9(14-16-15-10)8-6(12)3-5(17(19)20)4-7(8)13/h3-4H,2H2,1H3,(H,14,15,16)
InChIKeyNRLMGPCLRVEXGX-UHFFFAOYSA-N
XLogP2.86
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-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

Related Compounds

ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401252
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate (CID 169401683) is ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate?
The InChIKey is NRLMGPCLRVEXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O4/c1-2-21-11(18)10-9(14-16-15-10)8-6(12)3-5(17(19)20)4-7(8)13/h3-4H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate has a molecular weight of 331.12 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).