1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H23FN4O3S — CID 24618869

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H23FN4O3S/c1-15-3-6-17(7-4-15)27-21(26-9-11-30-12-10-26)24-25-22(27)31-14-19(28)18-13-16(23)5-8-20(18)29-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyFGQMTYAVMCGPNN-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.54
Rot. Bonds7

About 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24618869) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID24618869
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H23FN4O3S/c1-15-3-6-17(7-4-15)27-21(26-9-11-30-12-10-26)24-25-22(27)31-14-19(28)18-13-16(23)5-8-20(18)29-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyFGQMTYAVMCGPNN-UHFFFAOYSA-N
XLogP3.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18145208
N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46608946
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55402629
1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27627923
1-(4-bromophenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 35279850
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46608924
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 60561451
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280258
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
1-(5-fluoro-2-methoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43426355

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24618869) is 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(F)cc1C(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FGQMTYAVMCGPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-15-3-6-17(7-4-15)27-21(26-9-11-30-12-10-26)24-25-22(27)31-14-19(28)18-13-16(23)5-8-20(18)29-2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 442.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24618869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).