2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one

C8H5F2N3O — CID 137200433

IUPAC2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccc(F)cc1F
InChIInChI=1S/C8H5F2N3O/c9-5-1-2-7(6(10)3-5)13-8(14)11-4-12-13/h1-4H,(H,11,12,14)
InChIKeyDLCQUYIKINRZRR-UHFFFAOYSA-N
MW197.14 g/mol
LogP0.84
Rot. Bonds1

About 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one

2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137200433) has the molecular formula C8H5F2N3O and a molecular weight of 197.14 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137200433
Molecular FormulaC8H5F2N3O
Molecular Weight197.14 g/mol
Exact Mass197.04
IUPAC Name2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccc(F)cc1F
InChIInChI=1S/C8H5F2N3O/c9-5-1-2-7(6(10)3-5)13-8(14)11-4-12-13/h1-4H,(H,11,12,14)
InChIKeyDLCQUYIKINRZRR-UHFFFAOYSA-N
XLogP0.84
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one (CID 137200433) is 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1-c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is DLCQUYIKINRZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3O/c9-5-1-2-7(6(10)3-5)13-8(14)11-4-12-13/h1-4H,(H,11,12,14).
What are the key properties of 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one?
2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 197.14 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137200433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).