1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one

C10H17N3O3S — CID 115779050

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCCn1ncnc1CC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H17N3O3S/c1-5-13-9(11-7-12-13)6-8(14)10(2,3)17(4,15)16/h7H,5-6H2,1-4H3
InChIKeyKHKYSBQAWTYLIR-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.23
Rot. Bonds5

About 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one

1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one (PubChem CID 115779050) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
PubChem CID115779050
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCCn1ncnc1CC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H17N3O3S/c1-5-13-9(11-7-12-13)6-8(14)10(2,3)17(4,15)16/h7H,5-6H2,1-4H3
InChIKeyKHKYSBQAWTYLIR-UHFFFAOYSA-N
XLogP0.23
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
2-[2-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84667655
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114980136
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one (CID 115779050) is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one is CCn1ncnc1CC(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The InChIKey is KHKYSBQAWTYLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-5-13-9(11-7-12-13)6-8(14)10(2,3)17(4,15)16/h7H,5-6H2,1-4H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one?
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one has a molecular weight of 259.33 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 115779050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).