2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one

C19H11F5N4O2S — CID 172552613

IUPAC2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2scnc2C(F)F)c(F)c1
InChIInChI=1S/C19H11F5N4O2S/c20-12-2-1-3-13(21)11(12)7-27-8-26-28(19(27)29)10-4-5-15(14(22)6-10)30-18-16(17(23)24)25-9-31-18/h1-6,8-9,17H,7H2
InChIKeyRAXFEHQUBOQYMZ-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.69
Rot. Bonds6

About 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one

2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 172552613) has the molecular formula C19H11F5N4O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID172552613
Molecular FormulaC19H11F5N4O2S
Molecular Weight454.38 g/mol
Exact Mass454.05
IUPAC Name2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2scnc2C(F)F)c(F)c1
InChIInChI=1S/C19H11F5N4O2S/c20-12-2-1-3-13(21)11(12)7-27-8-26-28(19(27)29)10-4-5-15(14(22)6-10)30-18-16(17(23)24)25-9-31-18/h1-6,8-9,17H,7H2
InChIKeyRAXFEHQUBOQYMZ-UHFFFAOYSA-N
XLogP4.69
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
CID 172552756
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
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-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
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-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552612
methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
CID 172552708
tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate
CID 172552636
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 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) is 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one is O=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2scnc2C(F)F)c(F)c1.
What is the InChIKey of 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is RAXFEHQUBOQYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N4O2S/c20-12-2-1-3-13(21)11(12)7-27-8-26-28(19(27)29)10-4-5-15(14(22)6-10)30-18-16(17(23)24)25-9-31-18/h1-6,8-9,17H,7H2.
What are the key properties of 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 454.38 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 172552613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).