2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide

C11H9F3N4O2 — CID 166219541

IUPAC2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)c(F)c1F)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H9F3N4O2/c1-4(9-16-11(20)18-17-9)15-10(19)5-2-3-6(12)8(14)7(5)13/h2-4H,1H3,(H,15,19)(H2,16,17,18,20)
InChIKeyYPPMVGLPPFKPOT-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.01
Rot. Bonds3

About 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide

2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 166219541) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID166219541
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)c(F)c1F)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H9F3N4O2/c1-4(9-16-11(20)18-17-9)15-10(19)5-2-3-6(12)8(14)7(5)13/h2-4H,1H3,(H,15,19)(H2,16,17,18,20)
InChIKeyYPPMVGLPPFKPOT-UHFFFAOYSA-N
XLogP1.01
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide (CID 166219541) is 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1ccc(F)c(F)c1F)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is YPPMVGLPPFKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-4(9-16-11(20)18-17-9)15-10(19)5-2-3-6(12)8(14)7(5)13/h2-4H,1H3,(H,15,19)(H2,16,17,18,20).
What are the key properties of 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide?
2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 286.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 166219541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).