1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C9H13N5O4 — CID 66289546

IUPAC1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)(NC(=O)Cn1cc(C(=O)O)nn1)C(N)=O
InChIInChI=1S/C9H13N5O4/c1-9(2,8(10)18)11-6(15)4-14-3-5(7(16)17)12-13-14/h3H,4H2,1-2H3,(H2,10,18)(H,11,15)(H,16,17)
InChIKeyPUGIQFSSFXYDCB-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.64
Rot. Bonds5

About 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289546) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289546
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)(NC(=O)Cn1cc(C(=O)O)nn1)C(N)=O
InChIInChI=1S/C9H13N5O4/c1-9(2,8(10)18)11-6(15)4-14-3-5(7(16)17)12-13-14/h3H,4H2,1-2H3,(H2,10,18)(H,11,15)(H,16,17)
InChIKeyPUGIQFSSFXYDCB-UHFFFAOYSA-N
XLogP-1.64
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
CID 79357071
1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]triazole-4-carboxylic acid
CID 66288282
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289742
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862
1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 62060883
1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 113493695
1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66290982
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289546) is 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CC(C)(NC(=O)Cn1cc(C(=O)O)nn1)C(N)=O.
What is the InChIKey of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is PUGIQFSSFXYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-9(2,8(10)18)11-6(15)4-14-3-5(7(16)17)12-13-14/h3H,4H2,1-2H3,(H2,10,18)(H,11,15)(H,16,17).
What are the key properties of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of -1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).