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

C11H9BrF3N3O — CID 44816000

IUPAC5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1c(CBr)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H9BrF3N3O/c1-17-9(6-12)16-18(10(17)19)8-4-2-7(3-5-8)11(13,14)15/h2-5H,6H2,1H3
InChIKeyYQJWQDAQZMXQNZ-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.48
Rot. Bonds2

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

5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 44816000) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID44816000
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1c(CBr)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H9BrF3N3O/c1-17-9(6-12)16-18(10(17)19)8-4-2-7(3-5-8)11(13,14)15/h2-5H,6H2,1H3
InChIKeyYQJWQDAQZMXQNZ-UHFFFAOYSA-N
XLogP2.48
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
4-(Difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 13281154
7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134789682
2,5-Diethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172444079
4-(4-Tert-butylphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 172446812
2,5-Dimethyl-4-(3-methylphenyl)-1,2,4-triazol-3-one
CID 172448866
5-Ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172453856
4-[4-Fluoro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1,2,4-triazol-3-one
CID 172457710
4-Difluoromethyl-3-methyl-1-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 11085461
3-(difluoromethyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 163288526
2-Benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 3652186

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 44816000) is 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is Cn1c(CBr)nn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is YQJWQDAQZMXQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-17-9(6-12)16-18(10(17)19)8-4-2-7(3-5-8)11(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 336.11 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 44816000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).