4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one

C8H8BrF3N4O — CID 168506409

IUPAC4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N4O/c9-2-4-1-5(17)16(3-4)7-13-6(14-15-7)8(10,11)12/h4H,1-3H2,(H,13,14,15)
InChIKeyIJXZURJUPOWCLJ-UHFFFAOYSA-N
MW313.08 g/mol
LogP1.57
Rot. Bonds2

About 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one

4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 168506409) has the molecular formula C8H8BrF3N4O and a molecular weight of 313.08 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
PubChem CID168506409
Molecular FormulaC8H8BrF3N4O
Molecular Weight313.08 g/mol
Exact Mass311.98
IUPAC Name4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N4O/c9-2-4-1-5(17)16(3-4)7-13-6(14-15-7)8(10,11)12/h4H,1-3H2,(H,13,14,15)
InChIKeyIJXZURJUPOWCLJ-UHFFFAOYSA-N
XLogP1.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 168503090
5-oxo-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-sulfonamide
CID 168719652
methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 168503999
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168504311
4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168504725
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168509602
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
4-(bromomethyl)-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrrolidin-2-one
CID 168506236
4-(bromomethyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168504278
4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505232
4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168506315
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 168506409) is 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The InChIKey is IJXZURJUPOWCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N4O/c9-2-4-1-5(17)16(3-4)7-13-6(14-15-7)8(10,11)12/h4H,1-3H2,(H,13,14,15).
What are the key properties of 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 313.08 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 168506409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).