4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C12H12F3N3O — CID 90542316

IUPAC4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2nc(C(F)(F)F)n(C)c2=O)cc1
InChIInChI=1S/C12H12F3N3O/c1-8-3-5-9(6-4-8)7-18-11(19)17(2)10(16-18)12(13,14)15/h3-6H,7H2,1-2H3
InChIKeyXVFFISDGYZYJKS-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.96
Rot. Bonds2

About 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 90542316) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID90542316
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2nc(C(F)(F)F)n(C)c2=O)cc1
InChIInChI=1S/C12H12F3N3O/c1-8-3-5-9(6-4-8)7-18-11(19)17(2)10(16-18)12(13,14)15/h3-6H,7H2,1-2H3
InChIKeyXVFFISDGYZYJKS-UHFFFAOYSA-N
XLogP1.96
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-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 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 90542316) is 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1ccc(Cn2nc(C(F)(F)F)n(C)c2=O)cc1.
What is the InChIKey of 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is XVFFISDGYZYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-8-3-5-9(6-4-8)7-18-11(19)17(2)10(16-18)12(13,14)15/h3-6H,7H2,1-2H3.
What are the key properties of 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 271.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 90542316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).