1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole

C88H97F9N16O9S4 — CID 160985520

About 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole

1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole (PubChem CID 160985520) has the molecular formula C88H97F9N16O9S4 and a molecular weight of 1822.10 g/mol. Its IUPAC name is 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole.

Molecular Properties

• Compound Name: 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole
• PubChem CID: 160985520
• Molecular Formula: C88H97F9N16O9S4
• Molecular Weight: 1822.10 g/mol
• Exact Mass: 1820.64
• IUPAC Name: 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole
• SMILES: CC(C)S(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(N4CCN(C(C)(C)C)CC4)c3)nn2)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(F)c3)nn2)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(N4CCN(C5CC5)CC4)c3)nn2)c1F.COc1cccc(-c2cn(-c3c(F)ccc(CS(=O)(=O)C(C)C)c3F)nn2)c1
• InChI: InChI=1S/C26H33F2N5O2S.C25H29F2N5O2S.C19H19F2N3O3S.C18H16F3N3O2S/c1-18(2)36(34,35)17-20-9-10-22(27)25(24(20)28)33-16-23(29-30-33)19-7-6-8-21(15-19)31-11-13-32(14-12-31)26(3,4)5;1-2-14-35(33,34)17-19-6-9-22(26)25(24(19)27)32-16-23(28-29-32)18-4-3-5-21(15-18)31-12-10-30(11-13-31)20-7-8-20;1-12(2)28(25,26)11-14-7-8-16(20)19(18(14)21)24-10-17(22-23-24)13-5-4-6-15(9-13)27-3;1-2-8-27(25,26)11-13-6-7-15(20)18(17(13)21)24-10-16(22-23-24)12-4-3-5-14(19)9-12/h6-10,15-16,18H,11-14,17H2,1-5H3;3-6,9,15-16,20H,2,7-8,10-14,17H2,1H3;4-10,12H,11H2,1-3H3;3-7,9-10H,2,8,11H2,1H3
• InChIKey: TTXORUVOLYSSBN-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 281.59 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.10
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole?

The IUPAC name of 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole (CID 160985520) is 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole.

What is the SMILES notation for 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole?

The canonical SMILES for 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole is CC(C)S(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(N4CCN(C(C)(C)C)CC4)c3)nn2)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(F)c3)nn2)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cccc(N4CCN(C5CC5)CC4)c3)nn2)c1F.COc1cccc(-c2cn(-c3c(F)ccc(CS(=O)(=O)C(C)C)c3F)nn2)c1.

What is the InChIKey of 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole?

The InChIKey is TTXORUVOLYSSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O2S.C25H29F2N5O2S.C19H19F2N3O3S.C18H16F3N3O2S/c1-18(2)36(34,35)17-20-9-10-22(27)25(24(20)28)33-16-23(29-30-33)19-7-6-8-21(15-19)31-11-13-32(14-12-31)26(3,4)5;1-2-14-35(33,34)17-19-6-9-22(26)25(24(19)27)32-16-23(28-29-32)18-4-3-5-21(15-18)31-12-10-30(11-13-31)20-7-8-20;1-12(2)28(25,26)11-14-7-8-16(20)19(18(14)21)24-10-17(22-23-24)13-5-4-6-15(9-13)27-3;1-2-8-27(25,26)11-13-6-7-15(20)18(17(13)21)24-10-16(22-23-24)12-4-3-5-14(19)9-12/h6-10,15-16,18H,11-14,17H2,1-5H3;3-6,9,15-16,20H,2,7-8,10-14,17H2,1H3;4-10,12H,11H2,1-3H3;3-7,9-10H,2,8,11H2,1H3.

What are the key properties of 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole?

1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole has a molecular weight of 1822.10 g/mol, XLogP of 15.50, 26 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole is sourced from PubChem (CID 160985520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).