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

C12H9F6N3O — CID 90542311

IUPAC4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H9F6N3O/c1-20-9(12(16,17)18)19-21(10(20)22)6-7-2-4-8(5-3-7)11(13,14)15/h2-5H,6H2,1H3
InChIKeyZLPHFRBOEOSNAD-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.67
Rot. Bonds2

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

4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 90542311) has the molecular formula C12H9F6N3O and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID90542311
Molecular FormulaC12H9F6N3O
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H9F6N3O/c1-20-9(12(16,17)18)19-21(10(20)22)6-7-2-4-8(5-3-7)11(13,14)15/h2-5H,6H2,1H3
InChIKeyZLPHFRBOEOSNAD-UHFFFAOYSA-N
XLogP2.67
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 90542311) is 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is ZLPHFRBOEOSNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O/c1-20-9(12(16,17)18)19-21(10(20)22)6-7-2-4-8(5-3-7)11(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 325.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90542311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).