2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

C22H23FN4O3 — CID 158278704

IUPAC2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESC=Cc1ccc(-n2nc(-c3ccc(F)c(OC)c3)n(CC(=O)CC(C)C)c2=O)nc1
InChIInChI=1S/C22H23FN4O3/c1-5-15-6-9-20(24-12-15)27-22(29)26(13-17(28)10-14(2)3)21(25-27)16-7-8-18(23)19(11-16)30-4/h5-9,11-12,14H,1,10,13H2,2-4H3
InChIKeyGJYBFWJJNJYNIR-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.50
Rot. Bonds8

About 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (PubChem CID 158278704) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
PubChem CID158278704
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESC=Cc1ccc(-n2nc(-c3ccc(F)c(OC)c3)n(CC(=O)CC(C)C)c2=O)nc1
InChIInChI=1S/C22H23FN4O3/c1-5-15-6-9-20(24-12-15)27-22(29)26(13-17(28)10-14(2)3)21(25-27)16-7-8-18(23)19(11-16)30-4/h5-9,11-12,14H,1,10,13H2,2-4H3
InChIKeyGJYBFWJJNJYNIR-UHFFFAOYSA-N
XLogP3.50
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one with MolForge

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

Launch Full Analysis

Related Compounds

5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 147891657
2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 56952501
5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 149019882
5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 157394979
1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one
CID 149282514
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 162139024
2-(3,4-difluorophenyl)-5-ethenylpyridine
CID 175646933
2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136642761
1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile
CID 158540091
1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 159971276
2-(4-chloro-3-fluorophenyl)-5-ethenylpyridine
CID 175646934
2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-(4-fluoro-3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 25218338

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (CID 158278704) is 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is C=Cc1ccc(-n2nc(-c3ccc(F)c(OC)c3)n(CC(=O)CC(C)C)c2=O)nc1.
What is the InChIKey of 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The InChIKey is GJYBFWJJNJYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-5-15-6-9-20(24-12-15)27-22(29)26(13-17(28)10-14(2)3)21(25-27)16-7-8-18(23)19(11-16)30-4/h5-9,11-12,14H,1,10,13H2,2-4H3.
What are the key properties of 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one has a molecular weight of 410.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 158278704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).