4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one

C14H15BrN4O — CID 168506098

IUPAC4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H15BrN4O/c15-6-12-5-14(20)19(8-12)13-3-1-11(2-4-13)7-18-10-16-9-17-18/h1-4,9-10,12H,5-8H2
InChIKeyJGOXFJWJQGTXSD-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.07
Rot. Bonds4

About 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one

4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 168506098) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID168506098
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H15BrN4O/c15-6-12-5-14(20)19(8-12)13-3-1-11(2-4-13)7-18-10-16-9-17-18/h1-4,9-10,12H,5-8H2
InChIKeyJGOXFJWJQGTXSD-UHFFFAOYSA-N
XLogP2.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.07
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

4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168661198
4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703875
S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668771
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(aminomethyl)-1-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168661197
4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168505566
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 168695275

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one (CID 168506098) is 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc(Cn2cncn2)cc1.
What is the InChIKey of 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is JGOXFJWJQGTXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c15-6-12-5-14(20)19(8-12)13-3-1-11(2-4-13)7-18-10-16-9-17-18/h1-4,9-10,12H,5-8H2.
What are the key properties of 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 335.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168506098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).