5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one

C5H7F2N3O — CID 22091024

IUPAC5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(C(F)F)n(C)c1=O
InChIInChI=1S/C5H7F2N3O/c1-9-4(3(6)7)8-10(2)5(9)11/h3H,1-2H3
InChIKeyWPFPTGGBCRAYOF-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.06
Rot. Bonds1

About 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one

5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 22091024) has the molecular formula C5H7F2N3O and a molecular weight of 163.13 g/mol. Its IUPAC name is 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID22091024
Molecular FormulaC5H7F2N3O
Molecular Weight163.13 g/mol
Exact Mass163.06
IUPAC Name5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(C(F)F)n(C)c1=O
InChIInChI=1S/C5H7F2N3O/c1-9-4(3(6)7)8-10(2)5(9)11/h3H,1-2H3
InChIKeyWPFPTGGBCRAYOF-UHFFFAOYSA-N
XLogP0.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-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 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 22091024) is 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one is Cn1nc(C(F)F)n(C)c1=O.
What is the InChIKey of 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is WPFPTGGBCRAYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O/c1-9-4(3(6)7)8-10(2)5(9)11/h3H,1-2H3.
What are the key properties of 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 163.13 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22091024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).