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

C9H6F3N3O — CID 15534097

IUPAC2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)6-1-3-7(4-2-6)15-5-13-8(16)14-15/h1-5H,(H,14,16)
InChIKeyOUGYZOFPWJPXLA-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.58
Rot. Bonds1

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

2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 15534097) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID15534097
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)6-1-3-7(4-2-6)15-5-13-8(16)14-15/h1-5H,(H,14,16)
InChIKeyOUGYZOFPWJPXLA-UHFFFAOYSA-N
XLogP1.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 15534097) is 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1ncn(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OUGYZOFPWJPXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)6-1-3-7(4-2-6)15-5-13-8(16)14-15/h1-5H,(H,14,16).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 229.16 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 15534097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).