1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

C10H16N4O4S — CID 113493695

IUPAC1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H16N4O4S/c1-7(3-4-19(2)18)11-9(15)6-14-5-8(10(16)17)12-13-14/h5,7H,3-4,6H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyXQOQITAZOYDMFF-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.75
Rot. Bonds7

About 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 113493695) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID113493695
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H16N4O4S/c1-7(3-4-19(2)18)11-9(15)6-14-5-8(10(16)17)12-13-14/h5,7H,3-4,6H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyXQOQITAZOYDMFF-UHFFFAOYSA-N
XLogP-0.75
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288710
1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 106232905
1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid
CID 107753399
methyl 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 113247997
methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103720880
1-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289951
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 113493694
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289546
1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
CID 79357071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 113493695) is 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is CC(CCS(C)=O)NC(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is XQOQITAZOYDMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-7(3-4-19(2)18)11-9(15)6-14-5-8(10(16)17)12-13-14/h5,7H,3-4,6H2,1-2H3,(H,11,15)(H,16,17).
What are the key properties of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 113493695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).