1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone

C12H18N4O3S — CID 90591037

IUPAC1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cncn1
InChIInChI=1S/C12H18N4O3S/c1-20(18,19)11-4-9-2-3-10(5-11)16(9)12(17)6-15-8-13-7-14-15/h7-11H,2-6H2,1H3
InChIKeyQHMSQGYWVOGXAD-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.16
Rot. Bonds3

About 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 90591037) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID90591037
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cncn1
InChIInChI=1S/C12H18N4O3S/c1-20(18,19)11-4-9-2-3-10(5-11)16(9)12(17)6-15-8-13-7-14-15/h7-11H,2-6H2,1H3
InChIKeyQHMSQGYWVOGXAD-UHFFFAOYSA-N
XLogP-0.16
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone with MolForge

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Related Compounds

1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
CID 72901974
1-(4-Ethylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 49618652
3-Cyclopentylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53626825
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]acetamide
CID 56254006
2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 61111482
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 61113424
2-Propylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143017
2-Propylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143024
2-Ethylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143025
2-Propan-2-ylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143029
3-(1,1-Dioxo-1,2-thiazolidin-2-yl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143038
2-(2-Methylpropylsulfonyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143046

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 90591037) is 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cncn1.
What is the InChIKey of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is QHMSQGYWVOGXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-20(18,19)11-4-9-2-3-10(5-11)16(9)12(17)6-15-8-13-7-14-15/h7-11H,2-6H2,1H3.
What are the key properties of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 298.37 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 90591037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).