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

C11H10N4O3 — CID 540143

IUPAC1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C11H10N4O3/c1-7-11(8(2)16)12-13-14(7)9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3
InChIKeyGRYHGXJSURODIQ-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.69
Rot. Bonds3

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

1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone (PubChem CID 540143) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone
PubChem CID540143
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C11H10N4O3/c1-7-11(8(2)16)12-13-14(7)9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3
InChIKeyGRYHGXJSURODIQ-UHFFFAOYSA-N
XLogP1.69
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone (CID 540143) is 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone?
The InChIKey is GRYHGXJSURODIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-7-11(8(2)16)12-13-14(7)9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3.
What are the key properties of 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone?
1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone has a molecular weight of 246.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone is sourced from PubChem (CID 540143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).