5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid

C9H12N6O4 — CID 103121367

IUPAC5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(=O)N1CCNC1=O
InChIInChI=1S/C9H12N6O4/c10-3-5-7(8(17)18)12-13-15(5)4-6(16)14-2-1-11-9(14)19/h1-4,10H2,(H,11,19)(H,17,18)
InChIKeyBHIRNYSSZNTYEA-UHFFFAOYSA-N
MW268.23 g/mol
LogP-2.01
Rot. Bonds4

About 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 103121367) has the molecular formula C9H12N6O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID103121367
Molecular FormulaC9H12N6O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(=O)N1CCNC1=O
InChIInChI=1S/C9H12N6O4/c10-3-5-7(8(17)18)12-13-15(5)4-6(16)14-2-1-11-9(14)19/h1-4,10H2,(H,11,19)(H,17,18)
InChIKeyBHIRNYSSZNTYEA-UHFFFAOYSA-N
XLogP-2.01
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid (CID 103121367) is 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CC(=O)N1CCNC1=O.
What is the InChIKey of 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is BHIRNYSSZNTYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O4/c10-3-5-7(8(17)18)12-13-15(5)4-6(16)14-2-1-11-9(14)19/h1-4,10H2,(H,11,19)(H,17,18).
What are the key properties of 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of -2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).