2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile

C17H19FN4O — CID 13390769

IUPAC2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
SMILESCCC(C#N)(CC)C(=O)C(Cc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C17H19FN4O/c1-3-17(4-2,10-19)16(23)15(22-12-20-11-21-22)9-13-5-7-14(18)8-6-13/h5-8,11-12,15H,3-4,9H2,1-2H3
InChIKeyRHUMNHMJOSZEST-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.10
Rot. Bonds7

About 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile

2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile (PubChem CID 13390769) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile.

Molecular Properties

Compound Name2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
PubChem CID13390769
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
SMILESCCC(C#N)(CC)C(=O)C(Cc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C17H19FN4O/c1-3-17(4-2,10-19)16(23)15(22-12-20-11-21-22)9-13-5-7-14(18)8-6-13/h5-8,11-12,15H,3-4,9H2,1-2H3
InChIKeyRHUMNHMJOSZEST-UHFFFAOYSA-N
XLogP3.10
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile 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 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The IUPAC name of 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile (CID 13390769) is 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile.
What is the SMILES notation for 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The canonical SMILES for 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile is CCC(C#N)(CC)C(=O)C(Cc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The InChIKey is RHUMNHMJOSZEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-3-17(4-2,10-19)16(23)15(22-12-20-11-21-22)9-13-5-7-14(18)8-6-13/h5-8,11-12,15H,3-4,9H2,1-2H3.
What are the key properties of 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile has a molecular weight of 314.36 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile is sourced from PubChem (CID 13390769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).