1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C11H10N4O3 — CID 62024552

IUPAC1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1cccc(C(=O)Cn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H10N4O3/c1-8-3-2-4-9(5-8)10(16)6-14-7-12-11(13-14)15(17)18/h2-5,7H,6H2,1H3
InChIKeyOILQDLZFAOZEBY-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.38
Rot. Bonds4

About 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 62024552) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID62024552
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1cccc(C(=O)Cn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H10N4O3/c1-8-3-2-4-9(5-8)10(16)6-14-7-12-11(13-14)15(17)18/h2-5,7H,6H2,1H3
InChIKeyOILQDLZFAOZEBY-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-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058565
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
CID 9419984
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60519236
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 60709677
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420023
1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole
CID 75508409
1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60975117

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 62024552) is 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is Cc1cccc(C(=O)Cn2cnc([N+](=O)[O-])n2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is OILQDLZFAOZEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-8-3-2-4-9(5-8)10(16)6-14-7-12-11(13-14)15(17)18/h2-5,7H,6H2,1H3.
What are the key properties of 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone 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 1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 62024552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).