(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone

C10H8N4O4 — CID 102577646

IUPAC(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone
SMILESCOc1ccc(C(=O)n2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H8N4O4/c1-18-8-4-2-7(3-5-8)9(15)13-6-11-10(12-13)14(16)17/h2-6H,1H3
InChIKeyVEBCBUITGWCBCA-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.88
Rot. Bonds3

About (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone

(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone (PubChem CID 102577646) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone
PubChem CID102577646
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone
SMILESCOc1ccc(C(=O)n2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H8N4O4/c1-18-8-4-2-7(3-5-8)9(15)13-6-11-10(12-13)14(16)17/h2-6H,1H3
InChIKeyVEBCBUITGWCBCA-UHFFFAOYSA-N
XLogP0.88
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-methoxyphenyl)-(1,2,4-triazol-1-yl)methanone
CID 694174
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
(3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone
CID 15030528
[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone
CID 5297849
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
N-(4-methoxybenzoyl)-2-nitropyridine-4-carboxamide
CID 54243041
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone (CID 102577646) is (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone is COc1ccc(C(=O)n2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone?
The InChIKey is VEBCBUITGWCBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-18-8-4-2-7(3-5-8)9(15)13-6-11-10(12-13)14(16)17/h2-6H,1H3.
What are the key properties of (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone?
(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone has a molecular weight of 248.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 102577646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).