2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone

C10H10N5O3+ — CID 675098

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C10H10N5O3/c11-13-6-12-14(7-13)5-10(16)8-3-1-2-4-9(8)15(17)18/h1-4,6-7H,5,11H2/q+1
InChIKeyORJZHWRRRWMAGA-UHFFFAOYSA-N
MW248.22 g/mol
LogP-0.32
Rot. Bonds4

About 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone

2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone (PubChem CID 675098) has the molecular formula C10H10N5O3+ and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone
PubChem CID675098
Molecular FormulaC10H10N5O3+
Molecular Weight248.22 g/mol
Exact Mass248.08
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C10H10N5O3/c11-13-6-12-14(7-13)5-10(16)8-3-1-2-4-9(8)15(17)18/h1-4,6-7H,5,11H2/q+1
InChIKeyORJZHWRRRWMAGA-UHFFFAOYSA-N
XLogP-0.32
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone (CID 675098) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone is N[n+]1cnn(CC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone?
The InChIKey is ORJZHWRRRWMAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N5O3/c11-13-6-12-14(7-13)5-10(16)8-3-1-2-4-9(8)15(17)18/h1-4,6-7H,5,11H2/q+1.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone has a molecular weight of 248.22 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-nitrophenyl)ethanone is sourced from PubChem (CID 675098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).