6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile

C16H17F2N5O3 — CID 166873863

IUPAC6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile
SMILESCCn1c(COC2CCCCO2)nn(-c2nc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C16H17F2N5O3/c1-2-22-12(9-26-13-5-3-4-6-25-13)21-23(16(22)24)15-11(17)7-10(8-19)14(18)20-15/h7,13H,2-6,9H2,1H3
InChIKeyOXLIUQNIXBKUFV-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.64
Rot. Bonds5

About 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile

6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile (PubChem CID 166873863) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile
PubChem CID166873863
Molecular FormulaC16H17F2N5O3
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Name6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile
SMILESCCn1c(COC2CCCCO2)nn(-c2nc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C16H17F2N5O3/c1-2-22-12(9-26-13-5-3-4-6-25-13)21-23(16(22)24)15-11(17)7-10(8-19)14(18)20-15/h7,13H,2-6,9H2,1H3
InChIKeyOXLIUQNIXBKUFV-UHFFFAOYSA-N
XLogP1.64
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile?
The IUPAC name of 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile (CID 166873863) is 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile?
The canonical SMILES for 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile is CCn1c(COC2CCCCO2)nn(-c2nc(F)c(C#N)cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile?
The InChIKey is OXLIUQNIXBKUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3/c1-2-22-12(9-26-13-5-3-4-6-25-13)21-23(16(22)24)15-11(17)7-10(8-19)14(18)20-15/h7,13H,2-6,9H2,1H3.
What are the key properties of 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile?
6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile has a molecular weight of 365.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(oxan-2-yloxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2,5-difluoropyridine-3-carbonitrile is sourced from PubChem (CID 166873863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).