1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid

C9H15N5O3 — CID 103246248

IUPAC1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
SMILESCNC(=O)C(C)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N5O3/c1-6(8(15)10-2)11-3-4-14-5-7(9(16)17)12-13-14/h5-6,11H,3-4H2,1-2H3,(H,10,15)(H,16,17)
InChIKeyLZKJULWJCYGAOC-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.30
Rot. Bonds6

About 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid

1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid (PubChem CID 103246248) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
PubChem CID103246248
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
SMILESCNC(=O)C(C)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N5O3/c1-6(8(15)10-2)11-3-4-14-5-7(9(16)17)12-13-14/h5-6,11H,3-4H2,1-2H3,(H,10,15)(H,16,17)
InChIKeyLZKJULWJCYGAOC-UHFFFAOYSA-N
XLogP-1.30
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 103231103
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CID 103256503
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
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1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103265843
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
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1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103248670
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103246680
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 107500250
1-[2-(1-morpholin-4-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
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1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806464

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid (CID 103246248) is 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid is CNC(=O)C(C)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is LZKJULWJCYGAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-6(8(15)10-2)11-3-4-14-5-7(9(16)17)12-13-14/h5-6,11H,3-4H2,1-2H3,(H,10,15)(H,16,17).
What are the key properties of 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid?
1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of -1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103246248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).