4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one

C24H23F2N5O3S — CID 176770181

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
SMILESCc1nc(N2CC([C@H](C)O)C2)sc1Oc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1
InChIInChI=1S/C24H23F2N5O3S/c1-14-22(35-23(28-14)29-10-16(11-29)15(2)32)34-18-8-6-17(7-9-18)31-24(33)30(13-27-31)12-19-20(25)4-3-5-21(19)26/h3-9,13,15-16,32H,10-12H2,1-2H3/t15-/m0/s1
InChIKeyCZIUTIQIERNFLU-HNNXBMFYSA-N
MW499.54 g/mol
LogP3.73
Rot. Bonds7

About 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one

4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one (PubChem CID 176770181) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
PubChem CID176770181
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
SMILESCc1nc(N2CC([C@H](C)O)C2)sc1Oc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1
InChIInChI=1S/C24H23F2N5O3S/c1-14-22(35-23(28-14)29-10-16(11-29)15(2)32)34-18-8-6-17(7-9-18)31-24(33)30(13-27-31)12-19-20(25)4-3-5-21(19)26/h3-9,13,15-16,32H,10-12H2,1-2H3/t15-/m0/s1
InChIKeyCZIUTIQIERNFLU-HNNXBMFYSA-N
XLogP3.73
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769905
4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
CID 172552695
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
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
2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552576
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
methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
CID 172552708
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769927
5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770064
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[5-(2-hydroxypropan-2-yl)-1-methylimidazol-2-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176770173
2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552613
2-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
CID 172552756

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one (CID 176770181) is 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-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-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one is Cc1nc(N2CC([C@H](C)O)C2)sc1Oc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
The InChIKey is CZIUTIQIERNFLU-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-14-22(35-23(28-14)29-10-16(11-29)15(2)32)34-18-8-6-17(7-9-18)31-24(33)30(13-27-31)12-19-20(25)4-3-5-21(19)26/h3-9,13,15-16,32H,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one?
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one has a molecular weight of 499.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 176770181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).