4-(difluoromethyl)-1H-1,2,4-triazol-5-one

C3H3F2N3O — CID 54256356

IUPAC4-(difluoromethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C(F)F
InChIInChI=1S/C3H3F2N3O/c4-2(5)8-1-6-7-3(8)9/h1-2H,(H,7,9)
InChIKeyRAIVXNGMKPJOGT-UHFFFAOYSA-N
MW135.07 g/mol
LogP-0.03
Rot. Bonds1

About 4-(difluoromethyl)-1H-1,2,4-triazol-5-one

4-(difluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 54256356) has the molecular formula C3H3F2N3O and a molecular weight of 135.07 g/mol. Its IUPAC name is 4-(difluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(difluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID54256356
Molecular FormulaC3H3F2N3O
Molecular Weight135.07 g/mol
Exact Mass135.02
IUPAC Name4-(difluoromethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C(F)F
InChIInChI=1S/C3H3F2N3O/c4-2(5)8-1-6-7-3(8)9/h1-2H,(H,7,9)
InChIKeyRAIVXNGMKPJOGT-UHFFFAOYSA-N
XLogP-0.03
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.07
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(difluoromethyl)-1H-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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(difluoromethyl)-1H-1,2,4-triazol-5-one (CID 54256356) is 4-(difluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(difluoromethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RAIVXNGMKPJOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2N3O/c4-2(5)8-1-6-7-3(8)9/h1-2H,(H,7,9).
What are the key properties of 4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
4-(difluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 135.07 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 54256356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).