5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

C9H13N5O3 — CID 103121400

IUPAC5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(=O)N1CCC1
InChIInChI=1S/C9H13N5O3/c10-4-6-8(9(16)17)11-12-14(6)5-7(15)13-2-1-3-13/h1-5,10H2,(H,16,17)
InChIKeySDQDVDNVZWVMIO-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.33
Rot. Bonds4

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

5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103121400) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103121400
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(=O)N1CCC1
InChIInChI=1S/C9H13N5O3/c10-4-6-8(9(16)17)11-12-14(6)5-7(15)13-2-1-3-13/h1-5,10H2,(H,16,17)
InChIKeySDQDVDNVZWVMIO-UHFFFAOYSA-N
XLogP-1.33
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121398
5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 103121367
5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118808
5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118736
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
5-(methoxymethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 102643492
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105641
5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202408
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103121611

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 103121400) is 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CC(=O)N1CCC1.
What is the InChIKey of 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is SDQDVDNVZWVMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-4-6-8(9(16)17)11-12-14(6)5-7(15)13-2-1-3-13/h1-5,10H2,(H,16,17).
What are the key properties of 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).