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

C12H12N4O3 — CID 47289894

IUPAC1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1C
InChIInChI=1S/C12H12N4O3/c1-8-3-4-10(5-9(8)2)11(17)6-15-7-13-12(14-15)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyPLUJXPNUYGVQAH-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.69
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 47289894) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID47289894
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1C
InChIInChI=1S/C12H12N4O3/c1-8-3-4-10(5-9(8)2)11(17)6-15-7-13-12(14-15)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyPLUJXPNUYGVQAH-UHFFFAOYSA-N
XLogP1.69
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
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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Related Compounds

1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
CID 9419984
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058537
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60519236
1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60975117
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
1-(3-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289995
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 47289894) is 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is Cc1ccc(C(=O)Cn2cnc([N+](=O)[O-])n2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is PLUJXPNUYGVQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-3-4-10(5-9(8)2)11(17)6-15-7-13-12(14-15)16(18)19/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 260.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 47289894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).