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

C10H8N4O3 — CID 1210959

IUPAC1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O3/c15-10(5-13-7-11-6-12-13)8-1-3-9(4-2-8)14(16)17/h1-4,6-7H,5H2
InChIKeyCQAFVMXEPJPFSQ-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.07
Rot. Bonds4

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

1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 1210959) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID1210959
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O3/c15-10(5-13-7-11-6-12-13)8-1-3-9(4-2-8)14(16)17/h1-4,6-7H,5H2
InChIKeyCQAFVMXEPJPFSQ-UHFFFAOYSA-N
XLogP1.07
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone (CID 1210959) is 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is CQAFVMXEPJPFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-10(5-13-7-11-6-12-13)8-1-3-9(4-2-8)14(16)17/h1-4,6-7H,5H2.
What are the key properties of 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 232.20 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 1210959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).