2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone

C6H9N3O3S — CID 115806661

IUPAC2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1C(=O)CS(C)(=O)=O
InChIInChI=1S/C6H9N3O3S/c1-9-5(3-7-8-9)6(10)4-13(2,11)12/h3H,4H2,1-2H3
InChIKeyLSNZCUMBEUCSLF-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.96
Rot. Bonds3

About 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone

2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone (PubChem CID 115806661) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone
PubChem CID115806661
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Name2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1C(=O)CS(C)(=O)=O
InChIInChI=1S/C6H9N3O3S/c1-9-5(3-7-8-9)6(10)4-13(2,11)12/h3H,4H2,1-2H3
InChIKeyLSNZCUMBEUCSLF-UHFFFAOYSA-N
XLogP-0.96
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone?
The IUPAC name of 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone (CID 115806661) is 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone is Cn1nncc1C(=O)CS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone?
The InChIKey is LSNZCUMBEUCSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-9-5(3-7-8-9)6(10)4-13(2,11)12/h3H,4H2,1-2H3.
What are the key properties of 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone?
2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone has a molecular weight of 203.22 g/mol, XLogP of -0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 115806661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).