2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid

C5H6N4O5 — CID 21247214

IUPAC2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CCO
InChIInChI=1S/C5H6N4O5/c10-2-1-8-3(4(11)12)6-5(7-8)9(13)14/h10H,1-2H2,(H,11,12)
InChIKeyXOGBXEUPEZCZIK-UHFFFAOYSA-N
MW202.13 g/mol
LogP-1.12
Rot. Bonds4

About 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid

2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid (PubChem CID 21247214) has the molecular formula C5H6N4O5 and a molecular weight of 202.13 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
PubChem CID21247214
Molecular FormulaC5H6N4O5
Molecular Weight202.13 g/mol
Exact Mass202.03
IUPAC Name2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CCO
InChIInChI=1S/C5H6N4O5/c10-2-1-8-3(4(11)12)6-5(7-8)9(13)14/h10H,1-2H2,(H,11,12)
InChIKeyXOGBXEUPEZCZIK-UHFFFAOYSA-N
XLogP-1.12
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid (CID 21247214) is 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc([N+](=O)[O-])nn1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
The InChIKey is XOGBXEUPEZCZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O5/c10-2-1-8-3(4(11)12)6-5(7-8)9(13)14/h10H,1-2H2,(H,11,12).
What are the key properties of 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid has a molecular weight of 202.13 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 21247214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).