1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone

C9H10N6O3 — CID 86763254

IUPAC1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2ncc([N+](=O)[O-])n2C)nn1
InChIInChI=1S/C9H10N6O3/c1-6(16)7-4-14(12-11-7)5-8-10-3-9(13(8)2)15(17)18/h3-4H,5H2,1-2H3
InChIKeyJBHNYYLLNONKPS-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.17
Rot. Bonds4

About 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone

1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone (PubChem CID 86763254) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone
PubChem CID86763254
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2ncc([N+](=O)[O-])n2C)nn1
InChIInChI=1S/C9H10N6O3/c1-6(16)7-4-14(12-11-7)5-8-10-3-9(13(8)2)15(17)18/h3-4H,5H2,1-2H3
InChIKeyJBHNYYLLNONKPS-UHFFFAOYSA-N
XLogP0.17
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.17
H-Bond Donors ≤ 50
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 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone (CID 86763254) is 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone is CC(=O)c1cn(Cc2ncc([N+](=O)[O-])n2C)nn1.
What is the InChIKey of 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is JBHNYYLLNONKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c1-6(16)7-4-14(12-11-7)5-8-10-3-9(13(8)2)15(17)18/h3-4H,5H2,1-2H3.
What are the key properties of 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone?
1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 250.22 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 86763254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).