(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione

C12H9BrN4O2S — CID 124632451

IUPAC(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2ncn[nH]2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16)/t9-/m0/s1
InChIKeyKYQOKLUCRMSUSB-VIFPVBQESA-N
MW353.20 g/mol
LogP1.99
Rot. Bonds3

About (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione

(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 124632451) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID124632451
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2ncn[nH]2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16)/t9-/m0/s1
InChIKeyKYQOKLUCRMSUSB-VIFPVBQESA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 711082
(3S)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 980659
(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 94188863
(3S)-1-(4-bromophenyl)-3-(3-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1224030
(3S)-3-(4-bromophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1206931
(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
CID 51389715
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4130151
(3R)-1-(4-fluorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 702871
4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile
CID 95932252
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 800303

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 124632451) is (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is O=C1C[C@H](Sc2ncn[nH]2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is KYQOKLUCRMSUSB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
(3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 353.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 124632451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).