2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone

C11H10N4O3 — CID 9420213

IUPAC2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)c1ccccc1
InChIInChI=1S/C11H10N4O3/c1-8-12-11(15(17)18)13-14(8)7-10(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyLKTRKHKTGLWBMA-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.38
Rot. Bonds4

About 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone

2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone (PubChem CID 9420213) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
PubChem CID9420213
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)c1ccccc1
InChIInChI=1S/C11H10N4O3/c1-8-12-11(15(17)18)13-14(8)7-10(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyLKTRKHKTGLWBMA-UHFFFAOYSA-N
XLogP1.38
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.38
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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Related Compounds

1-benzyl-5-methyl-3-nitro-1,2,4-triazole
CID 71946308
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842
N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420079
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420088
N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420133
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
2-benzyl-5-nitro-1,2,4-triazol-3-amine
CID 563426
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one
CID 116691858
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone (CID 9420213) is 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone is Cc1nc([N+](=O)[O-])nn1CC(=O)c1ccccc1.
What is the InChIKey of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone?
The InChIKey is LKTRKHKTGLWBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-8-12-11(15(17)18)13-14(8)7-10(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone?
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone has a molecular weight of 246.23 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 9420213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).