5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

C7H5N5O5 — CID 61397447

IUPAC5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2cnc([N+](=O)[O-])n2)on1
InChIInChI=1S/C7H5N5O5/c13-6(14)5-1-4(17-10-5)2-11-3-8-7(9-11)12(15)16/h1,3H,2H2,(H,13,14)
InChIKeyDULLPVIGMPEGRQ-UHFFFAOYSA-N
MW239.15 g/mol
LogP-0.08
Rot. Bonds4

About 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397447) has the molecular formula C7H5N5O5 and a molecular weight of 239.15 g/mol. Its IUPAC name is 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397447
Molecular FormulaC7H5N5O5
Molecular Weight239.15 g/mol
Exact Mass239.03
IUPAC Name5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2cnc([N+](=O)[O-])n2)on1
InChIInChI=1S/C7H5N5O5/c13-6(14)5-1-4(17-10-5)2-11-3-8-7(9-11)12(15)16/h1,3H,2H2,(H,13,14)
InChIKeyDULLPVIGMPEGRQ-UHFFFAOYSA-N
XLogP-0.08
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397447) is 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(Cn2cnc([N+](=O)[O-])n2)on1.
What is the InChIKey of 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is DULLPVIGMPEGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O5/c13-6(14)5-1-4(17-10-5)2-11-3-8-7(9-11)12(15)16/h1,3H,2H2,(H,13,14).
What are the key properties of 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 239.15 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).