1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C12H16N6O2S — CID 125166955

IUPAC1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1noc([C@@H]2CCN(C(=O)CSc3nncn3C)C2)n1
InChIInChI=1S/C12H16N6O2S/c1-8-14-11(20-16-8)9-3-4-18(5-9)10(19)6-21-12-15-13-7-17(12)2/h7,9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyHRUOEUIHXKEGOW-SECBINFHSA-N
MW308.37 g/mol
LogP0.61
Rot. Bonds4

About 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 125166955) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID125166955
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1noc([C@@H]2CCN(C(=O)CSc3nncn3C)C2)n1
InChIInChI=1S/C12H16N6O2S/c1-8-14-11(20-16-8)9-3-4-18(5-9)10(19)6-21-12-15-13-7-17(12)2/h7,9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyHRUOEUIHXKEGOW-SECBINFHSA-N
XLogP0.61
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 118769589
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 155982970
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
CID 25395374
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133132637
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carbohydrazide
CID 63581531
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866
2-(2-methylbenzimidazol-1-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128988223
[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 118780101
5,5-dimethyl-3-[2-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 125169620
2-(2-ethylphenoxy)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 154793854
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 125166955) is 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1noc([C@@H]2CCN(C(=O)CSc3nncn3C)C2)n1.
What is the InChIKey of 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HRUOEUIHXKEGOW-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-8-14-11(20-16-8)9-3-4-18(5-9)10(19)6-21-12-15-13-7-17(12)2/h7,9H,3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 308.37 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 125166955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).