5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one

C11H11ClFN3O — CID 171482338

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(Cc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C11H11ClFN3O/c1-2-16-11(17)14-10(15-16)6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3,(H,14,15,17)
InChIKeyQCLSZHPVZOMEAB-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.97
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one

5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one (PubChem CID 171482338) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
PubChem CID171482338
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(Cc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C11H11ClFN3O/c1-2-16-11(17)14-10(15-16)6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3,(H,14,15,17)
InChIKeyQCLSZHPVZOMEAB-UHFFFAOYSA-N
XLogP1.97
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one (CID 171482338) is 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one is CCn1nc(Cc2c(F)cccc2Cl)[nH]c1=O.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
The InChIKey is QCLSZHPVZOMEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-2-16-11(17)14-10(15-16)6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3,(H,14,15,17).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one has a molecular weight of 255.68 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 171482338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).