(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C23H24N4O4S2 — CID 25385728

IUPAC(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)C(=O)O1
InChIInChI=1S/C23H24N4O4S2/c1-16-14-20(22(28)31-16)32-23-25-24-21(27(23)18-9-3-2-4-10-18)17-8-7-11-19(15-17)33(29,30)26-12-5-6-13-26/h2-4,7-11,15-16,20H,5-6,12-14H2,1H3/t16-,20+/m1/s1
InChIKeyUPRUTSBVOCHTOS-UZLBHIALSA-N
MW484.60 g/mol
LogP3.51
Rot. Bonds6

About (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 25385728) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID25385728
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC Name(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)C(=O)O1
InChIInChI=1S/C23H24N4O4S2/c1-16-14-20(22(28)31-16)32-23-25-24-21(27(23)18-9-3-2-4-10-18)17-8-7-11-19(15-17)33(29,30)26-12-5-6-13-26/h2-4,7-11,15-16,20H,5-6,12-14H2,1H3/t16-,20+/m1/s1
InChIKeyUPRUTSBVOCHTOS-UZLBHIALSA-N
XLogP3.51
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40937998
5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 3623837
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806
(3S,5S)-3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719367
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23824097
(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719503
(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 41084708
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
N,N-diethyl-3-[5-[(1R)-2-oxocyclopentyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2679393

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 25385728) is (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is C[C@@H]1C[C@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is UPRUTSBVOCHTOS-UZLBHIALSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-16-14-20(22(28)31-16)32-23-25-24-21(27(23)18-9-3-2-4-10-18)17-8-7-11-19(15-17)33(29,30)26-12-5-6-13-26/h2-4,7-11,15-16,20H,5-6,12-14H2,1H3/t16-,20+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 484.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 25385728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).