4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

C17H16FN3O2 — CID 3849116

IUPAC4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1F
InChIInChI=1S/C17H16FN3O2/c1-13-19-20(11-12-23-14-7-3-2-4-8-14)17(22)21(13)16-10-6-5-9-15(16)18/h2-10H,11-12H2,1H3
InChIKeySNNKFWKQLUZWTD-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.56
Rot. Bonds5

About 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 3849116) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID3849116
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1F
InChIInChI=1S/C17H16FN3O2/c1-13-19-20(11-12-23-14-7-3-2-4-8-14)17(22)21(13)16-10-6-5-9-15(16)18/h2-10H,11-12H2,1H3
InChIKeySNNKFWKQLUZWTD-UHFFFAOYSA-N
XLogP2.56
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(2-phenoxyethyl)pyridazin-3-one
CID 129259620
1-(2-fluorophenyl)-4-(2-phenoxyethoxy)pyridin-2-one
CID 122455992
2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95555587
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
2-(2-phenoxyethyl)pyridazin-3-one
CID 176899084
5-[2-aminoethyl(methyl)amino]-2-(2-phenoxyethyl)pyridazin-3-one
CID 103223467
N-ethyl-N-(2-ethylbutyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55688997
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
6-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(2-phenoxyethyl)pyridazin-3-one
CID 33466549
1-ethyl-3-(2-phenoxyethyl)imidazol-2-one
CID 116624118
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole
CID 56528691

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 3849116) is 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is SNNKFWKQLUZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-13-19-20(11-12-23-14-7-3-2-4-8-14)17(22)21(13)16-10-6-5-9-15(16)18/h2-10H,11-12H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 313.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3849116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).