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

C7H9N5O6 — CID 21247255

IUPAC2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESCC(O)NC(=O)Cn1nc([N+](=O)[O-])nc1C(=O)O
InChIInChI=1S/C7H9N5O6/c1-3(13)8-4(14)2-11-5(6(15)16)9-7(10-11)12(17)18/h3,13H,2H2,1H3,(H,8,14)(H,15,16)
InChIKeyOTACEWXKTGTTNG-UHFFFAOYSA-N
MW259.18 g/mol
LogP-1.66
Rot. Bonds5

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

2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid (PubChem CID 21247255) has the molecular formula C7H9N5O6 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
PubChem CID21247255
Molecular FormulaC7H9N5O6
Molecular Weight259.18 g/mol
Exact Mass259.06
IUPAC Name2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESCC(O)NC(=O)Cn1nc([N+](=O)[O-])nc1C(=O)O
InChIInChI=1S/C7H9N5O6/c1-3(13)8-4(14)2-11-5(6(15)16)9-7(10-11)12(17)18/h3,13H,2H2,1H3,(H,8,14)(H,15,16)
InChIKeyOTACEWXKTGTTNG-UHFFFAOYSA-N
XLogP-1.66
TPSA160.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051960
1-[N,N-bis(hydroxyethyl)carbamoylmethyl]-3-nitro-1,2,4-triazole-5-carboxylic acid methoxyethylamide
CID 14051962
N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051963
N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051964
N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051965
N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051967
N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051969
Methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate
CID 14458232
2-(2-Hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247214
2-[2-(2-Hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247229
2-[2-[Bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247235
2-[2-(2-hydroxyethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 53641666

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid (CID 21247255) is 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid is CC(O)NC(=O)Cn1nc([N+](=O)[O-])nc1C(=O)O.
What is the InChIKey of 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The InChIKey is OTACEWXKTGTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O6/c1-3(13)8-4(14)2-11-5(6(15)16)9-7(10-11)12(17)18/h3,13H,2H2,1H3,(H,8,14)(H,15,16).
What are the key properties of 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of -1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 21247255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).