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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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one
CID 171482334
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazole
CID 64724734
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284565
2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 82305221
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109276
2-(2-chloro-6-fluorophenyl)-1-(2-ethylpyrazol-3-yl)ethanone
CID 63974650
5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952902
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
5-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-yltetrazole
CID 143805437

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).