(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

C15H14F3N5O2S — CID 2367488

IUPAC(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H](Sc3nnc(C(F)(F)F)n3N)C2=O)c(C)c1
InChIInChI=1S/C15H14F3N5O2S/c1-7-3-4-9(8(2)5-7)22-11(24)6-10(12(22)25)26-14-21-20-13(23(14)19)15(16,17)18/h3-5,10H,6,19H2,1-2H3/t10-/m1/s1
InChIKeyQQOMKZMNIHKOHF-SNVBAGLBSA-N
MW385.37 g/mol
LogP2.05
Rot. Bonds3

About (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 2367488) has the molecular formula C15H14F3N5O2S and a molecular weight of 385.37 g/mol. Its IUPAC name is (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID2367488
Molecular FormulaC15H14F3N5O2S
Molecular Weight385.37 g/mol
Exact Mass385.08
IUPAC Name(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H](Sc3nnc(C(F)(F)F)n3N)C2=O)c(C)c1
InChIInChI=1S/C15H14F3N5O2S/c1-7-3-4-9(8(2)5-7)22-11(24)6-10(12(22)25)26-14-21-20-13(23(14)19)15(16,17)18/h3-5,10H,6,19H2,1-2H3/t10-/m1/s1
InChIKeyQQOMKZMNIHKOHF-SNVBAGLBSA-N
XLogP2.05
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568500
ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
1-(2,4-dimethylphenyl)-3-imidazol-1-ylpyrrolidine-2,5-dione
CID 4006154
1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 27805299
(3R)-1-(4-methylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 2036009
ethyl 2-[1-(4-hydroxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860579
[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 99129024
1-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2832607

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (CID 2367488) is (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@@H](Sc3nnc(C(F)(F)F)n3N)C2=O)c(C)c1.
What is the InChIKey of (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is QQOMKZMNIHKOHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14F3N5O2S/c1-7-3-4-9(8(2)5-7)22-11(24)6-10(12(22)25)26-14-21-20-13(23(14)19)15(16,17)18/h3-5,10H,6,19H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 385.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2367488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).