2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C23H25FN4O4S — CID 2813138

IUPAC2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H25FN4O4S/c1-30-19-8-3-16(13-20(19)31-2)14-21-25-26-23(28(21)18-6-4-17(24)5-7-18)33-15-22(29)27-9-11-32-12-10-27/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyLWNYQYDPOZKJGZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.97
Rot. Bonds8

About 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 2813138) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID2813138
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H25FN4O4S/c1-30-19-8-3-16(13-20(19)31-2)14-21-25-26-23(28(21)18-6-4-17(24)5-7-18)33-15-22(29)27-9-11-32-12-10-27/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyLWNYQYDPOZKJGZ-UHFFFAOYSA-N
XLogP2.97
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone 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

2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42741939
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239261
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 42411867
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618869
6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 5070585
2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 18569895
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16506223
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1167897
N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23903171

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 2813138) is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is COc1ccc(Cc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is LWNYQYDPOZKJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-30-19-8-3-16(13-20(19)31-2)14-21-25-26-23(28(21)18-6-4-17(24)5-7-18)33-15-22(29)27-9-11-32-12-10-27/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 472.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 2813138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).