2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

C10H8N4O2 — CID 57365524

IUPAC2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(C(=NO)n1cncn1)c1ccccc1
InChIInChI=1S/C10H8N4O2/c15-9(8-4-2-1-3-5-8)10(13-16)14-7-11-6-12-14/h1-7,16H
InChIKeyPNBMAEFGUQCELR-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.80
Rot. Bonds2

About 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 57365524) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID57365524
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(C(=NO)n1cncn1)c1ccccc1
InChIInChI=1S/C10H8N4O2/c15-9(8-4-2-1-3-5-8)10(13-16)14-7-11-6-12-14/h1-7,16H
InChIKeyPNBMAEFGUQCELR-UHFFFAOYSA-N
XLogP0.80
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (CID 57365524) is 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is O=C(C(=NO)n1cncn1)c1ccccc1.
What is the InChIKey of 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is PNBMAEFGUQCELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c15-9(8-4-2-1-3-5-8)10(13-16)14-7-11-6-12-14/h1-7,16H.
What are the key properties of 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 216.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 57365524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).