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

C9H6F3N3O — CID 136999672

IUPAC3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16)
InChIKeyCZQLJOMQOYROGR-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.78
Rot. Bonds1

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

3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136999672) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136999672
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16)
InChIKeyCZQLJOMQOYROGR-UHFFFAOYSA-N
XLogP1.78
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-phenyl-
CID 3039311
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(4-methylphenyl)-
CID 3088276
3H-1,2,4-Triazol-3-one, 1,2-dihydro-2-methyl-5-phenyl-
CID 135418901
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-4-ethyl-5-(3-(trifluoromethyl)phenyl)-
CID 3075980
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
2-Methyl-4-methylamino-5-p-tolyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 477643
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136999672) is 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CZQLJOMQOYROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 229.16 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136999672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).