2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one

C24H21F3N4O3 — CID 155209723

IUPAC2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
SMILESC=C(c1cn(-n2nc(COCc3ccccc3)n(CC)c2=O)c(=O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H21F3N4O3/c1-3-29-21(15-34-14-17-9-5-4-6-10-17)28-31(23(29)33)30-13-20(16(2)24(25,26)27)18-11-7-8-12-19(18)22(30)32/h4-13H,2-3,14-15H2,1H3
InChIKeyUITQZYWNKGYJFY-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.98
Rot. Bonds7

About 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one

2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one (PubChem CID 155209723) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
PubChem CID155209723
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
SMILESC=C(c1cn(-n2nc(COCc3ccccc3)n(CC)c2=O)c(=O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H21F3N4O3/c1-3-29-21(15-34-14-17-9-5-4-6-10-17)28-31(23(29)33)30-13-20(16(2)24(25,26)27)18-11-7-8-12-19(18)22(30)32/h4-13H,2-3,14-15H2,1H3
InChIKeyUITQZYWNKGYJFY-UHFFFAOYSA-N
XLogP3.98
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-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 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
The IUPAC name of 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one (CID 155209723) is 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one is C=C(c1cn(-n2nc(COCc3ccccc3)n(CC)c2=O)c(=O)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
The InChIKey is UITQZYWNKGYJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-3-29-21(15-34-14-17-9-5-4-6-10-17)28-31(23(29)33)30-13-20(16(2)24(25,26)27)18-11-7-8-12-19(18)22(30)32/h4-13H,2-3,14-15H2,1H3.
What are the key properties of 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one has a molecular weight of 470.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one is sourced from PubChem (CID 155209723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).