2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid

C7H9N5O6 — CID 21247229

IUPAC2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(Cn1nc([N+](=O)[O-])nc1C(=O)O)NCCO
InChIInChI=1S/C7H9N5O6/c13-2-1-8-4(14)3-11-5(6(15)16)9-7(10-11)12(17)18/h13H,1-3H2,(H,8,14)(H,15,16)
InChIKeyTWRPKIJYINHNLK-UHFFFAOYSA-N
MW259.18 g/mol
LogP-2.01
Rot. Bonds6

About 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid

2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid (PubChem CID 21247229) has the molecular formula C7H9N5O6 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
PubChem CID21247229
Molecular FormulaC7H9N5O6
Molecular Weight259.18 g/mol
Exact Mass259.06
IUPAC Name2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(Cn1nc([N+](=O)[O-])nc1C(=O)O)NCCO
InChIInChI=1S/C7H9N5O6/c13-2-1-8-4(14)3-11-5(6(15)16)9-7(10-11)12(17)18/h13H,1-3H2,(H,8,14)(H,15,16)
InChIKeyTWRPKIJYINHNLK-UHFFFAOYSA-N
XLogP-2.01
TPSA160.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid (CID 21247229) is 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid is O=C(Cn1nc([N+](=O)[O-])nc1C(=O)O)NCCO.
What is the InChIKey of 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The InChIKey is TWRPKIJYINHNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O6/c13-2-1-8-4(14)3-11-5(6(15)16)9-7(10-11)12(17)18/h13H,1-3H2,(H,8,14)(H,15,16).
What are the key properties of 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of -2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 21247229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).