3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid

C5H6N4O3 — CID 82194780

IUPAC3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid
SMILESNC(=O)Cn1nncc1C(=O)O
InChIInChI=1S/C5H6N4O3/c6-4(10)2-9-3(5(11)12)1-7-8-9/h1H,2H2,(H2,6,10)(H,11,12)
InChIKeyZPMAHNNMPHSMIL-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.54
Rot. Bonds3

About 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid

3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid (PubChem CID 82194780) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid
PubChem CID82194780
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid
SMILESNC(=O)Cn1nncc1C(=O)O
InChIInChI=1S/C5H6N4O3/c6-4(10)2-9-3(5(11)12)1-7-8-9/h1H,2H2,(H2,6,10)(H,11,12)
InChIKeyZPMAHNNMPHSMIL-UHFFFAOYSA-N
XLogP-1.54
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid (CID 82194780) is 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid is NC(=O)Cn1nncc1C(=O)O.
What is the InChIKey of 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid?
The InChIKey is ZPMAHNNMPHSMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c6-4(10)2-9-3(5(11)12)1-7-8-9/h1H,2H2,(H2,6,10)(H,11,12).
What are the key properties of 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid?
3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid has a molecular weight of 170.13 g/mol, XLogP of -1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82194780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).