5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid

C12H19N5O4 — CID 103121398

IUPAC5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CN(C(=O)Cn2nnc(C(=O)O)c2CN)CC(C)O1
InChIInChI=1S/C12H19N5O4/c1-7-4-16(5-8(2)21-7)10(18)6-17-9(3-13)11(12(19)20)14-15-17/h7-8H,3-6,13H2,1-2H3,(H,19,20)
InChIKeyHPOMDEJMIPUNSH-UHFFFAOYSA-N
MW297.32 g/mol
LogP-0.93
Rot. Bonds4

About 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103121398) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103121398
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CN(C(=O)Cn2nnc(C(=O)O)c2CN)CC(C)O1
InChIInChI=1S/C12H19N5O4/c1-7-4-16(5-8(2)21-7)10(18)6-17-9(3-13)11(12(19)20)14-15-17/h7-8H,3-6,13H2,1-2H3,(H,19,20)
InChIKeyHPOMDEJMIPUNSH-UHFFFAOYSA-N
XLogP-0.93
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 103121398) is 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid is CC1CN(C(=O)Cn2nnc(C(=O)O)c2CN)CC(C)O1.
What is the InChIKey of 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is HPOMDEJMIPUNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-7-4-16(5-8(2)21-7)10(18)6-17-9(3-13)11(12(19)20)14-15-17/h7-8H,3-6,13H2,1-2H3,(H,19,20).
What are the key properties of 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).