5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid

C12H21N5O3 — CID 103119379

IUPAC5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCN1CCOC(Cn2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C12H21N5O3/c1-2-16-5-6-20-9(7-16)8-17-10(3-4-13)11(12(18)19)14-15-17/h9H,2-8,13H2,1H3,(H,18,19)
InChIKeyZIUMKVVBLKPSBP-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.80
Rot. Bonds6

About 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103119379) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID103119379
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCN1CCOC(Cn2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C12H21N5O3/c1-2-16-5-6-20-9(7-16)8-17-10(3-4-13)11(12(18)19)14-15-17/h9H,2-8,13H2,1H3,(H,18,19)
InChIKeyZIUMKVVBLKPSBP-UHFFFAOYSA-N
XLogP-0.80
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
CID 103119018
3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 114400330
2-[(4-ethylmorpholin-2-yl)methyl]pyrazole-3-carboxylic acid
CID 79172074
2-[1-[(4-ethylmorpholin-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79172170
5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 103119301
2-[[5-amino-4-[(4-ethylmorpholin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114401293
2-[4-[(4-ethylmorpholin-2-yl)methyl]piperazin-1-yl]ethanamine
CID 79165951
5-(3-aminopropoxy)-2-[(4-ethylmorpholin-2-yl)methyl]pyridazin-3-one
CID 103223272
5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118808
4,5-dichloro-2-[(4-ethylmorpholin-2-yl)methyl]pyridazin-3-one
CID 114386480
3-[(2S)-4-ethylmorpholin-2-yl]propanoic acid
CID 95426355
2-[1-[(4-ethylmorpholin-2-yl)methyl]benzimidazol-2-yl]ethanamine
CID 79171647

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid (CID 103119379) is 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid is CCN1CCOC(Cn2nnc(C(=O)O)c2CCN)C1.
What is the InChIKey of 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is ZIUMKVVBLKPSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-2-16-5-6-20-9(7-16)8-17-10(3-4-13)11(12(18)19)14-15-17/h9H,2-8,13H2,1H3,(H,18,19).
What are the key properties of 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103119379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).