3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H5F4N3O — CID 141387664

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2F)[nH]1
InChIInChI=1S/C9H5F4N3O/c10-6-3-4(9(11,12)13)1-2-5(6)7-14-8(17)16-15-7/h1-3H,(H2,14,15,16,17)
InChIKeyAUPFKQVOCWTWKQ-UHFFFAOYSA-N
MW247.15 g/mol
LogP1.92
Rot. Bonds1

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 141387664) has the molecular formula C9H5F4N3O and a molecular weight of 247.15 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID141387664
Molecular FormulaC9H5F4N3O
Molecular Weight247.15 g/mol
Exact Mass247.04
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2F)[nH]1
InChIInChI=1S/C9H5F4N3O/c10-6-3-4(9(11,12)13)1-2-5(6)7-14-8(17)16-15-7/h1-3H,(H2,14,15,16,17)
InChIKeyAUPFKQVOCWTWKQ-UHFFFAOYSA-N
XLogP1.92
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135418902
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(4-methylphenyl)-
CID 3088276
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-fluorophenyl)-4-methyl-
CID 3087750
4-amino-3-phenyl-1H-1,2,4-triazol-5-one
CID 384494
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(2-fluorophenyl)-4-methyl-
CID 3088272
3-(p-Tolyl)-1H-1,2,4-triazol-5(4H)-one
CID 135463862
3-(4-fluorophenyl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 2783300
4-(methylamino)-3-phenyl-1H-1,2,4-triazol-5-one
CID 384497
4-(Methylamino)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 387573
4-Amino-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 384493
4-hydroxy-3-phenyl-1H-1,2,4-triazol-5-one
CID 385479
3-(4-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one
CID 135519035

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 141387664) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2F)[nH]1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is AUPFKQVOCWTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N3O/c10-6-3-4(9(11,12)13)1-2-5(6)7-14-8(17)16-15-7/h1-3H,(H2,14,15,16,17).
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 247.15 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 141387664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).