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

C9H6F3N3O — CID 3727569

IUPAC4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)6-3-1-2-4-7(6)15-5-13-14-8(15)16/h1-5H,(H,14,16)
InChIKeyOLMWCLKZOUKXRQ-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.58
Rot. Bonds1

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

4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 3727569) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID3727569
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)6-3-1-2-4-7(6)15-5-13-14-8(15)16/h1-5H,(H,14,16)
InChIKeyOLMWCLKZOUKXRQ-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 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 3727569) is 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OLMWCLKZOUKXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)6-3-1-2-4-7(6)15-5-13-14-8(15)16/h1-5H,(H,14,16).
What are the key properties of 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[2-(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 4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3727569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).