4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one

C15H19FN4O — CID 50949180

IUPAC4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC2)n1CCc1ccccc1F
InChIInChI=1S/C15H19FN4O/c16-13-6-2-1-5-12(13)7-10-20-14(17-18-15(20)21)11-19-8-3-4-9-19/h1-2,5-6H,3-4,7-11H2,(H,18,21)
InChIKeyNJFNGSRBCSCCPU-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.55
Rot. Bonds5

About 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one

4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50949180) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID50949180
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC2)n1CCc1ccccc1F
InChIInChI=1S/C15H19FN4O/c16-13-6-2-1-5-12(13)7-10-20-14(17-18-15(20)21)11-19-8-3-4-9-19/h1-2,5-6H,3-4,7-11H2,(H,18,21)
InChIKeyNJFNGSRBCSCCPU-UHFFFAOYSA-N
XLogP1.55
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one 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 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one (CID 50949180) is 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCC2)n1CCc1ccccc1F.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NJFNGSRBCSCCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c16-13-6-2-1-5-12(13)7-10-20-14(17-18-15(20)21)11-19-8-3-4-9-19/h1-2,5-6H,3-4,7-11H2,(H,18,21).
What are the key properties of 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 290.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50949180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).