(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione

C19H15ClN4O3S — CID 1388509

IUPAC(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2nc(S[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)n[nH]2)cc1
InChIInChI=1S/C19H15ClN4O3S/c1-27-14-8-2-11(3-9-14)17-21-19(23-22-17)28-15-10-16(25)24(18(15)26)13-6-4-12(20)5-7-13/h2-9,15H,10H2,1H3,(H,21,22,23)/t15-/m0/s1
InChIKeyRXNZZGHMDZMJRB-HNNXBMFYSA-N
MW414.87 g/mol
LogP3.56
Rot. Bonds5

About (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione

(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 1388509) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID1388509
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2nc(S[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)n[nH]2)cc1
InChIInChI=1S/C19H15ClN4O3S/c1-27-14-8-2-11(3-9-14)17-21-19(23-22-17)28-15-10-16(25)24(18(15)26)13-6-4-12(20)5-7-13/h2-9,15H,10H2,1H3,(H,21,22,23)/t15-/m0/s1
InChIKeyRXNZZGHMDZMJRB-HNNXBMFYSA-N
XLogP3.56
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 2931430
6-(4-chlorophenyl)-2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
CID 125117518
(3S)-1-(2,5-dimethoxyphenyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 1395428
(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1319629
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 1344999
(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 94188863
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 22786726
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione (CID 1388509) is (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione is COc1ccc(-c2nc(S[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)n[nH]2)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is RXNZZGHMDZMJRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-27-14-8-2-11(3-9-14)17-21-19(23-22-17)28-15-10-16(25)24(18(15)26)13-6-4-12(20)5-7-13/h2-9,15H,10H2,1H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 414.87 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1388509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).