1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one

C12H16N6O2S — CID 167880196

IUPAC1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one
SMILES[H]N=S(C)(=O)C1CN(C(=O)CCc2nc3ncccn3n2)C1
InChIInChI=1S/C12H16N6O2S/c1-21(13,20)9-7-17(8-9)11(19)4-3-10-15-12-14-5-2-6-18(12)16-10/h2,5-6,9,13H,3-4,7-8H2,1H3
InChIKeyOEXDAYZJAOTJQJ-UHFFFAOYSA-N
MW308.37 g/mol
LogP-0.06
Rot. Bonds4

About 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one

1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one (PubChem CID 167880196) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one
PubChem CID167880196
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one
SMILES[H]N=S(C)(=O)C1CN(C(=O)CCc2nc3ncccn3n2)C1
InChIInChI=1S/C12H16N6O2S/c1-21(13,20)9-7-17(8-9)11(19)4-3-10-15-12-14-5-2-6-18(12)16-10/h2,5-6,9,13H,3-4,7-8H2,1H3
InChIKeyOEXDAYZJAOTJQJ-UHFFFAOYSA-N
XLogP-0.06
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-sulfanyl-N-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]propanamide
CID 177681058
pyrazolo[1,5-a]pyrimidine;(6S)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67683306
1-(4-Methylsulfonylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 17564031
1-(Azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 24578563
(2R)-N,N-dimethyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 37197973
(2S)-N,N-dimethyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 37197978
(2S)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41354282
(2R)-1-(azepan-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41354283
N,N-bis(prop-2-enyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 47134888
N,N-di(propan-2-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 47134891
1-Thiomorpholin-4-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 47352034
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 49066681

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one?
The IUPAC name of 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one (CID 167880196) is 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one?
The canonical SMILES for 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one is [H]N=S(C)(=O)C1CN(C(=O)CCc2nc3ncccn3n2)C1.
What is the InChIKey of 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one?
The InChIKey is OEXDAYZJAOTJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-21(13,20)9-7-17(8-9)11(19)4-3-10-15-12-14-5-2-6-18(12)16-10/h2,5-6,9,13H,3-4,7-8H2,1H3.
What are the key properties of 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one?
1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one has a molecular weight of 308.37 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfonimidoyl)azetidin-1-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-one is sourced from PubChem (CID 167880196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).