ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate

C11H9ClFN3O2 — CID 82880077

IUPACethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H9ClFN3O2/c1-2-18-11(17)10-14-9(15-16-10)6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFGDSVDXDLKAPNZ-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.44
Rot. Bonds3

About ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 82880077) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID82880077
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Nameethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H9ClFN3O2/c1-2-18-11(17)10-14-9(15-16-10)6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFGDSVDXDLKAPNZ-UHFFFAOYSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate (CID 82880077) is ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)n[nH]1.
What is the InChIKey of ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is FGDSVDXDLKAPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-2-18-11(17)10-14-9(15-16-10)6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 82880077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).