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

C5H6F3N3O — CID 22091014

IUPAC2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C5H6F3N3O/c1-10-3(5(6,7)8)9-11(2)4(10)12/h1-2H3
InChIKeyVKHJBAVLOWCRNP-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.14
Rot. Bonds

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

2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 22091014) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID22091014
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C5H6F3N3O/c1-10-3(5(6,7)8)9-11(2)4(10)12/h1-2H3
InChIKeyVKHJBAVLOWCRNP-UHFFFAOYSA-N
XLogP0.14
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 22091014) is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is VKHJBAVLOWCRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-10-3(5(6,7)8)9-11(2)4(10)12/h1-2H3.
What are the key properties of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 181.12 g/mol, XLogP of 0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 22091014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).