4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

C8H11BrN4OS — CID 168504311

IUPAC4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C8H11BrN4OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyKPHOCHDVOQPGMM-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.27
Rot. Bonds3

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

4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (PubChem CID 168504311) has the molecular formula C8H11BrN4OS and a molecular weight of 291.17 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
PubChem CID168504311
Molecular FormulaC8H11BrN4OS
Molecular Weight291.17 g/mol
Exact Mass289.98
IUPAC Name4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C8H11BrN4OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyKPHOCHDVOQPGMM-UHFFFAOYSA-N
XLogP1.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168496522
4-Bromo-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 168497007
4-ethynyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168500988
4-(Bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 168504796
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506419
4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168507632
4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168656572
4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168659703
S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666980
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670309
4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168684627
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696669

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (CID 168504311) is 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is CSc1n[nH]c(N2CC(CBr)CC2=O)n1.
What is the InChIKey of 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The InChIKey is KPHOCHDVOQPGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one has a molecular weight of 291.17 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).