About 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane
1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane (PubChem CID 162136152) has the molecular formula C145H153ClF20N28O3S
and a molecular weight of 2783.49 g/mol. Its IUPAC name is 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane.
Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
The IUPAC name of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane (CID 162136152) is 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane.
What is the SMILES notation for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
The canonical SMILES for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane is C.C=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.CC(C)[C@@](Cn1cccn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1ccc(-c2cccn2C)cc1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(C)(F)F)cc2)c1=O.CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(C)(F)F)cc2)n1)c1ccc(F)cc1F.Cc1ccc(-c2csc([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)n2)cc1.
What is the InChIKey of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
The InChIKey is ZJHVGBAOMREZDJ-ORUZQCFASA-N. The full InChI is InChI=1S/C28H28F6N6O.C27H28F6N6O2.C26H28F2N4.C25H26F2N4S.C21H20ClF2N3.C17H19F2N5.CH4/c1-19(2)27(13-39-17-35-16-37-39,23-10-7-21(29)12-24(23)30)14-40-18-36-25(38-40)11-6-20-4-8-22(9-5-20)41-15-28(33,34)26(3,31)32;1-17(2)26(12-37-15-34-14-35-37,22-10-5-19(28)11-23(22)29)18(3)39-24(40)38(16-36-39)20-6-8-21(9-7-20)41-13-27(32,33)25(4,30)31;1-18(2)26(15-32-17-29-16-30-32,23-12-11-22(27)14-24(23)28)19(3)20-7-9-21(10-8-20)25-6-5-13-31(25)4;1-16(2)25(13-31-15-28-14-29-31,21-10-9-20(26)11-22(21)27)18(4)24-30-23(12-32-24)19-7-5-17(3)6-8-19;1-14(2)21(11-27-13-25-12-26-27,18-9-8-16(23)10-20(18)24)15(3)17-6-4-5-7-19(17)22;1-13(2)17(9-23-7-3-6-21-23,10-24-12-20-11-22-24)15-5-4-14(18)8-16(15)19;/h4-12,16-19H,13-15H2,1-3H3;5-11,14-18H,12-13H2,1-4H3;5-14,16-19H,15H2,1-4H3;5-12,14-16,18H,13H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;3-8,11-13H,9-10H2,1-2H3;1H4/b11-6+;;;;;;/t27-;18-,26-;19-,26+;18-,25+;21-;17-;/m010011./s1.
What are the key properties of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane has a molecular weight of 2783.49 g/mol, XLogP of 33.26, 49 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane is sourced from PubChem (CID 162136152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).