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

C9H9N5O5 — CID 46949818

IUPACethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cnc([N+](=O)[O-])n2)on1
InChIInChI=1S/C9H9N5O5/c1-2-18-8(15)7-3-6(19-12-7)4-13-5-10-9(11-13)14(16)17/h3,5H,2,4H2,1H3
InChIKeyXTFNSFOFHDFENG-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.40
Rot. Bonds5

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

ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate (PubChem CID 46949818) has the molecular formula C9H9N5O5 and a molecular weight of 267.20 g/mol. Its IUPAC name is ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
PubChem CID46949818
Molecular FormulaC9H9N5O5
Molecular Weight267.20 g/mol
Exact Mass267.06
IUPAC Nameethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cnc([N+](=O)[O-])n2)on1
InChIInChI=1S/C9H9N5O5/c1-2-18-8(15)7-3-6(19-12-7)4-13-5-10-9(11-13)14(16)17/h3,5H,2,4H2,1H3
InChIKeyXTFNSFOFHDFENG-UHFFFAOYSA-N
XLogP0.40
TPSA126.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate (CID 46949818) is ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(Cn2cnc([N+](=O)[O-])n2)on1.
What is the InChIKey of ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The InChIKey is XTFNSFOFHDFENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O5/c1-2-18-8(15)7-3-6(19-12-7)4-13-5-10-9(11-13)14(16)17/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 267.20 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 46949818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).