1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one

C9H16N4O3S — CID 116583070

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cn(CCN)nn1
InChIInChI=1S/C9H16N4O3S/c1-17(15,16)6-2-3-9(14)8-7-13(5-4-10)12-11-8/h7H,2-6,10H2,1H3
InChIKeyWIIMDPWWUODKKO-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.76
Rot. Bonds7

About 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one

1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one (PubChem CID 116583070) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one
PubChem CID116583070
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cn(CCN)nn1
InChIInChI=1S/C9H16N4O3S/c1-17(15,16)6-2-3-9(14)8-7-13(5-4-10)12-11-8/h7H,2-6,10H2,1H3
InChIKeyWIIMDPWWUODKKO-UHFFFAOYSA-N
XLogP-0.76
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one (CID 116583070) is 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is WIIMDPWWUODKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-17(15,16)6-2-3-9(14)8-7-13(5-4-10)12-11-8/h7H,2-6,10H2,1H3.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one?
1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 260.32 g/mol, XLogP of -0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116583070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).