4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one

C24H20F3N5O4S — CID 176769808

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
SMILESCc1nc(C(=O)N2CCOCC2)sc1Oc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1F
InChIInChI=1S/C24H20F3N5O4S/c1-14-23(37-21(29-14)22(33)30-7-9-35-10-8-30)36-20-6-5-15(11-19(20)27)32-24(34)31(13-28-32)12-16-17(25)3-2-4-18(16)26/h2-6,11,13H,7-10,12H2,1H3
InChIKeyIRVDYHBETIJAJA-UHFFFAOYSA-N
MW531.52 g/mol
LogP3.53
Rot. Bonds6

About 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one

4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one (PubChem CID 176769808) has the molecular formula C24H20F3N5O4S and a molecular weight of 531.52 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
PubChem CID176769808
Molecular FormulaC24H20F3N5O4S
Molecular Weight531.52 g/mol
Exact Mass531.12
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
SMILESCc1nc(C(=O)N2CCOCC2)sc1Oc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1F
InChIInChI=1S/C24H20F3N5O4S/c1-14-23(37-21(29-14)22(33)30-7-9-35-10-8-30)36-20-6-5-15(11-19(20)27)32-24(34)31(13-28-32)12-16-17(25)3-2-4-18(16)26/h2-6,11,13H,7-10,12H2,1H3
InChIKeyIRVDYHBETIJAJA-UHFFFAOYSA-N
XLogP3.53
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[4-[[2-(3-amino-3-methylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-one
CID 176770015
(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 176770019
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880
2-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
CID 172552756
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770070
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
3-[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46043113
N,N-diethyl-6-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109096024
(2-fluoro-6-methoxyphenyl)-morpholin-4-ylmethanone
CID 65432492
[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 42812056
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one (CID 176769808) is 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one is Cc1nc(C(=O)N2CCOCC2)sc1Oc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
The InChIKey is IRVDYHBETIJAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4S/c1-14-23(37-21(29-14)22(33)30-7-9-35-10-8-30)36-20-6-5-15(11-19(20)27)32-24(34)31(13-28-32)12-16-17(25)3-2-4-18(16)26/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one has a molecular weight of 531.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 176769808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).