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

C10H7N5O5 — CID 62023816

IUPAC1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N5O5/c16-9(5-13-6-11-10(12-13)15(19)20)7-2-1-3-8(4-7)14(17)18/h1-4,6H,5H2
InChIKeyAPTKULQEOVVHNO-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.98
Rot. Bonds5

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

1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 62023816) has the molecular formula C10H7N5O5 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID62023816
Molecular FormulaC10H7N5O5
Molecular Weight277.20 g/mol
Exact Mass277.04
IUPAC Name1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N5O5/c16-9(5-13-6-11-10(12-13)15(19)20)7-2-1-3-8(4-7)14(17)18/h1-4,6H,5H2
InChIKeyAPTKULQEOVVHNO-UHFFFAOYSA-N
XLogP0.98
TPSA134.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 60709677
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
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-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663
1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 115944797
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 62023816) is 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is APTKULQEOVVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O5/c16-9(5-13-6-11-10(12-13)15(19)20)7-2-1-3-8(4-7)14(17)18/h1-4,6H,5H2.
What are the key properties of 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 277.20 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 62023816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).