2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one

C10H9ClFN3O — CID 115371962

IUPAC2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one
SMILESCCc1nc(=O)[nH]n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H9ClFN3O/c1-2-9-13-10(16)14-15(9)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyALOKSPVIKUYUKQ-UHFFFAOYSA-N
MW241.65 g/mol
LogP1.92
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one

2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 115371962) has the molecular formula C10H9ClFN3O and a molecular weight of 241.65 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one
PubChem CID115371962
Molecular FormulaC10H9ClFN3O
Molecular Weight241.65 g/mol
Exact Mass241.04
IUPAC Name2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one
SMILESCCc1nc(=O)[nH]n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H9ClFN3O/c1-2-9-13-10(16)14-15(9)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyALOKSPVIKUYUKQ-UHFFFAOYSA-N
XLogP1.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one (CID 115371962) is 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one is CCc1nc(=O)[nH]n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ALOKSPVIKUYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3O/c1-2-9-13-10(16)14-15(9)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 241.65 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115371962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).