(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione

C13H11BrN4O2S — CID 94188863

IUPAC(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1nc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n[nH]1
InChIInChI=1S/C13H11BrN4O2S/c1-7-15-13(17-16-7)21-10-6-11(19)18(12(10)20)9-4-2-8(14)3-5-9/h2-5,10H,6H2,1H3,(H,15,16,17)/t10-/m1/s1
InChIKeySPZPMRVGEFNFOC-SNVBAGLBSA-N
MW367.23 g/mol
LogP2.30
Rot. Bonds3

About (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione

(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 94188863) has the molecular formula C13H11BrN4O2S and a molecular weight of 367.23 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID94188863
Molecular FormulaC13H11BrN4O2S
Molecular Weight367.23 g/mol
Exact Mass365.98
IUPAC Name(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1nc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n[nH]1
InChIInChI=1S/C13H11BrN4O2S/c1-7-15-13(17-16-7)21-10-6-11(19)18(12(10)20)9-4-2-8(14)3-5-9/h2-5,10H,6H2,1H3,(H,15,16,17)/t10-/m1/s1
InChIKeySPZPMRVGEFNFOC-SNVBAGLBSA-N
XLogP2.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione 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

(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 124632451
(3S)-1-(4-bromophenyl)-3-(3-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1224030
3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 2931430
(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 800303
(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1388509
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4130151
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
(3S)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 980659
(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
CID 51389715
(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 29158192
(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1319629
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (CID 94188863) is (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is Cc1nc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n[nH]1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is SPZPMRVGEFNFOC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11BrN4O2S/c1-7-15-13(17-16-7)21-10-6-11(19)18(12(10)20)9-4-2-8(14)3-5-9/h2-5,10H,6H2,1H3,(H,15,16,17)/t10-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 367.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 94188863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).