1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane

C171H189ClF21N33O3S — CID 157154868

IUPAC1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane
SMILESC.C=C(c1ccccc1Cl)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.CC(C)(C)C(Cn1cccn1)(Cn1cncn1)c1ccc(F)cc1F.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)C(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)c2=O)cc1.CC(F)C(F)(F)COc1ccc(/C=C/c2ncn(CC(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1.C[C@@H](c1ccc(-c2ccnn2C)cc1)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.C[C@@H](c1ncccc1F)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.Cc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1
InChIInChI=1S/C29H31F5N6O.C28H31F5N6O2.C26H29F2N5.C26H28F2N4S.C22H22ClF2N3.C21H23F3N4.C18H21F2N5.CH4/c1-20(30)29(33,34)16-41-23-9-5-21(6-10-23)7-12-26-36-19-40(38-26)15-28(27(2,3)4,14-39-18-35-17-37-39)24-11-8-22(31)13-25(24)32;1-18(29)28(32,33)14-41-22-9-7-21(8-10-22)38-17-36-39(25(38)40)19(2)27(26(3,4)5,13-37-16-34-15-35-37)23-11-6-20(30)12-24(23)31;1-18(19-6-8-20(9-7-19)24-12-13-30-32(24)5)26(25(2,3)4,15-33-17-29-16-31-33)22-11-10-21(27)14-23(22)28;1-17-6-8-19(9-7-17)23-13-33-24(31-23)18(2)26(25(3,4)5,14-32-16-29-15-30-32)21-11-10-20(27)12-22(21)28;1-15(17-7-5-6-8-19(17)23)22(21(2,3)4,12-28-14-26-13-27-28)18-10-9-16(24)11-20(18)25;1-14(19-17(23)6-5-9-26-19)21(20(2,3)4,11-28-13-25-12-27-28)16-8-7-15(22)10-18(16)24;1-17(2,3)18(10-24-8-4-7-22-24,11-25-13-21-12-23-25)15-6-5-14(19)9-16(15)20;/h5-13,17-20H,14-16H2,1-4H3;6-12,15-19H,13-14H2,1-5H3;6-14,16-18H,15H2,1-5H3;6-13,15-16,18H,14H2,1-5H3;5-11,13-14H,1,12H2,2-4H3;5-10,12-14H,11H2,1-4H3;4-9,12-13H,10-11H2,1-3H3;1H4/b12-7+;;;;;;;/t;18?,19-,27?;2*18-,26?;;14-,21?;;/m.100.0../s1
InChIKeyALROZJCVZQZSCI-WFUFGEMMSA-N
MW3221.10 g/mol
LogP39.27
Rot. Bonds48

About 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane

1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane (PubChem CID 157154868) has the molecular formula C171H189ClF21N33O3S and a molecular weight of 3221.10 g/mol. Its IUPAC name is 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane.

Molecular Properties

Compound Name1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane
PubChem CID157154868
Molecular FormulaC171H189ClF21N33O3S
Molecular Weight3221.10 g/mol
Exact Mass3218.47
IUPAC Name1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane
SMILESC.C=C(c1ccccc1Cl)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.CC(C)(C)C(Cn1cccn1)(Cn1cncn1)c1ccc(F)cc1F.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)C(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)c2=O)cc1.CC(F)C(F)(F)COc1ccc(/C=C/c2ncn(CC(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1.C[C@@H](c1ccc(-c2ccnn2C)cc1)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.C[C@@H](c1ncccc1F)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.Cc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1
InChIInChI=1S/C29H31F5N6O.C28H31F5N6O2.C26H29F2N5.C26H28F2N4S.C22H22ClF2N3.C21H23F3N4.C18H21F2N5.CH4/c1-20(30)29(33,34)16-41-23-9-5-21(6-10-23)7-12-26-36-19-40(38-26)15-28(27(2,3)4,14-39-18-35-17-37-39)24-11-8-22(31)13-25(24)32;1-18(29)28(32,33)14-41-22-9-7-21(8-10-22)38-17-36-39(25(38)40)19(2)27(26(3,4)5,13-37-16-34-15-35-37)23-11-6-20(30)12-24(23)31;1-18(19-6-8-20(9-7-19)24-12-13-30-32(24)5)26(25(2,3)4,15-33-17-29-16-31-33)22-11-10-21(27)14-23(22)28;1-17-6-8-19(9-7-17)23-13-33-24(31-23)18(2)26(25(3,4)5,14-32-16-29-15-30-32)21-11-10-20(27)12-22(21)28;1-15(17-7-5-6-8-19(17)23)22(21(2,3)4,12-28-14-26-13-27-28)18-10-9-16(24)11-20(18)25;1-14(19-17(23)6-5-9-26-19)21(20(2,3)4,11-28-13-25-12-27-28)16-8-7-15(22)10-18(16)24;1-17(2,3)18(10-24-8-4-7-22-24,11-25-13-21-12-23-25)15-6-5-14(19)9-16(15)20;/h5-13,17-20H,14-16H2,1-4H3;6-12,15-19H,13-14H2,1-5H3;6-14,16-18H,15H2,1-5H3;6-13,15-16,18H,14H2,1-5H3;5-11,13-14H,1,12H2,2-4H3;5-10,12-14H,11H2,1-4H3;4-9,12-13H,10-11H2,1-3H3;1H4/b12-7+;;;;;;;/t;18?,19-,27?;2*18-,26?;;14-,21?;;/m.100.0../s1
InChIKeyALROZJCVZQZSCI-WFUFGEMMSA-N
XLogP39.27
TPSA365.38 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds48
Heavy Atoms230
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003221.10
LogP ≤ 539.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
The IUPAC name of 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane (CID 157154868) is 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane.
What is the SMILES notation for 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
The canonical SMILES for 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane is C.C=C(c1ccccc1Cl)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.CC(C)(C)C(Cn1cccn1)(Cn1cncn1)c1ccc(F)cc1F.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)C(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)c2=O)cc1.CC(F)C(F)(F)COc1ccc(/C=C/c2ncn(CC(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1.C[C@@H](c1ccc(-c2ccnn2C)cc1)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.C[C@@H](c1ncccc1F)C(Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.Cc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1.
What is the InChIKey of 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
The InChIKey is ALROZJCVZQZSCI-WFUFGEMMSA-N. The full InChI is InChI=1S/C29H31F5N6O.C28H31F5N6O2.C26H29F2N5.C26H28F2N4S.C22H22ClF2N3.C21H23F3N4.C18H21F2N5.CH4/c1-20(30)29(33,34)16-41-23-9-5-21(6-10-23)7-12-26-36-19-40(38-26)15-28(27(2,3)4,14-39-18-35-17-37-39)24-11-8-22(31)13-25(24)32;1-18(29)28(32,33)14-41-22-9-7-21(8-10-22)38-17-36-39(25(38)40)19(2)27(26(3,4)5,13-37-16-34-15-35-37)23-11-6-20(30)12-24(23)31;1-18(19-6-8-20(9-7-19)24-12-13-30-32(24)5)26(25(2,3)4,15-33-17-29-16-31-33)22-11-10-21(27)14-23(22)28;1-17-6-8-19(9-7-17)23-13-33-24(31-23)18(2)26(25(3,4)5,14-32-16-29-15-30-32)21-11-10-20(27)12-22(21)28;1-15(17-7-5-6-8-19(17)23)22(21(2,3)4,12-28-14-26-13-27-28)18-10-9-16(24)11-20(18)25;1-14(19-17(23)6-5-9-26-19)21(20(2,3)4,11-28-13-25-12-27-28)16-8-7-15(22)10-18(16)24;1-17(2,3)18(10-24-8-4-7-22-24,11-25-13-21-12-23-25)15-6-5-14(19)9-16(15)20;/h5-13,17-20H,14-16H2,1-4H3;6-12,15-19H,13-14H2,1-5H3;6-14,16-18H,15H2,1-5H3;6-13,15-16,18H,14H2,1-5H3;5-11,13-14H,1,12H2,2-4H3;5-10,12-14H,11H2,1-4H3;4-9,12-13H,10-11H2,1-3H3;1H4/b12-7+;;;;;;;/t;18?,19-,27?;2*18-,26?;;14-,21?;;/m.100.0../s1.
What are the key properties of 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane?
1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane has a molecular weight of 3221.10 g/mol, XLogP of 39.27, 48 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(pyrazol-1-ylmethyl)butyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-3-fluoropyridine;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-(4-methylphenyl)-1,3-thiazole;2-[(2R)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane is sourced from PubChem (CID 157154868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).