ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate

C12H11ClFN3O2 — CID 118286831

IUPACethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(F)c2C)nn1
InChIInChI=1S/C12H11ClFN3O2/c1-3-19-12(18)9-6-17(16-15-9)10-5-4-8(13)11(14)7(10)2/h4-6H,3H2,1-2H3
InChIKeyRICJTNWQODHJAR-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.54
Rot. Bonds3

About ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate

ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate (PubChem CID 118286831) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate
PubChem CID118286831
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Nameethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(F)c2C)nn1
InChIInChI=1S/C12H11ClFN3O2/c1-3-19-12(18)9-6-17(16-15-9)10-5-4-8(13)11(14)7(10)2/h4-6H,3H2,1-2H3
InChIKeyRICJTNWQODHJAR-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate (CID 118286831) is ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)c(F)c2C)nn1.
What is the InChIKey of ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate?
The InChIKey is RICJTNWQODHJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-3-19-12(18)9-6-17(16-15-9)10-5-4-8(13)11(14)7(10)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate?
ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate has a molecular weight of 283.69 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 118286831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).