5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

C23H24N6O3S2 — CID 42987880

IUPAC5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C23H24N6O3S2/c1-2-29-22(18-11-8-12-19(15-18)34(30,31)28-13-6-7-14-28)25-26-23(29)33-16-20-24-21(27-32-20)17-9-4-3-5-10-17/h3-5,8-12,15H,2,6-7,13-14,16H2,1H3
InChIKeyQUKYNKLHHHVNAD-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.09
Rot. Bonds8

About 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 42987880) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID42987880
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C23H24N6O3S2/c1-2-29-22(18-11-8-12-19(15-18)34(30,31)28-13-6-7-14-28)25-26-23(29)33-16-20-24-21(27-32-20)17-9-4-3-5-10-17/h3-5,8-12,15H,2,6-7,13-14,16H2,1H3
InChIKeyQUKYNKLHHHVNAD-UHFFFAOYSA-N
XLogP4.09
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000880
1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
CID 653852
5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 135563543
2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 42987888
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
5-[(3-methylphenoxy)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 46329211
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903

Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 42987880) is 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is QUKYNKLHHHVNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-2-29-22(18-11-8-12-19(15-18)34(30,31)28-13-6-7-14-28)25-26-23(29)33-16-20-24-21(27-32-20)17-9-4-3-5-10-17/h3-5,8-12,15H,2,6-7,13-14,16H2,1H3.
What are the key properties of 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 496.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 42987880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).