1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid

C9H15N5O3 — CID 66288929

IUPAC1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNCCN(C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N5O3/c1-10-3-4-13(2)8(15)6-14-5-7(9(16)17)11-12-14/h5,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyVRPHSSQGBZGZMV-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.35
Rot. Bonds6

About 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66288929) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66288929
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNCCN(C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N5O3/c1-10-3-4-13(2)8(15)6-14-5-7(9(16)17)11-12-14/h5,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyVRPHSSQGBZGZMV-UHFFFAOYSA-N
XLogP-1.35
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288911
1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289111
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289328
1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290168
1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290988
1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]triazole-4-carboxylic acid
CID 139498759
1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289948
1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 62059766
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 82749563
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66288929) is 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid is CNCCN(C)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is VRPHSSQGBZGZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-10-3-4-13(2)8(15)6-14-5-7(9(16)17)11-12-14/h5,10H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of -1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).