2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone

C97H90F5N21O5S3 — CID 162218314

About 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone

2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone (PubChem CID 162218314) has the molecular formula C97H90F5N21O5S3 and a molecular weight of 1821.12 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone
• PubChem CID: 162218314
• Molecular Formula: C97H90F5N21O5S3
• Molecular Weight: 1821.12 g/mol
• Exact Mass: 1819.65
• IUPAC Name: 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone
• SMILES: COc1cc(-c2nc(-c3ccc(F)cc3)nn2CC(=O)N2CCc3nc(C)sc3CC2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nccn4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccccc3)nc1-c1ccc(F)c(C)c1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)C2
• InChI: InChI=1S/C25H23F2N5O2S.C25H24FN5OS.C24H23FN6O.C23H20FN5OS/c1-15-28-20-9-11-31(12-10-22(20)35-15)23(33)14-32-25(17-5-8-19(27)21(13-17)34-2)29-24(30-32)16-3-6-18(26)7-4-16;1-16-14-19(8-9-20(16)26)25-28-24(18-6-4-3-5-7-18)29-31(25)15-23(32)30-12-10-21-22(11-13-30)33-17(2)27-21;1-17-15-19(7-8-20(17)25)23-27-24(18-5-3-2-4-6-18)31(28-23)16-22(32)30-11-9-21-26-10-12-29(21)13-14-30;1-14-10-17(8-9-18(14)24)22-26-23(16-6-4-3-5-7-16)29(27-22)13-21(30)28-11-19-20(12-28)31-15(2)25-19/h3-8,13H,9-12,14H2,1-2H3;3-9,14H,10-13,15H2,1-2H3;2-8,10,12,15H,9,11,13-14,16H2,1H3;3-10H,11-13H2,1-2H3
• InChIKey: ZTTUYFWYTUHJPO-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 269.80 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.12
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone?

The IUPAC name of 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone (CID 162218314) is 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone.

What is the SMILES notation for 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone?

The canonical SMILES for 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone is COc1cc(-c2nc(-c3ccc(F)cc3)nn2CC(=O)N2CCc3nc(C)sc3CC2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nccn4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccccc3)nc1-c1ccc(F)c(C)c1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)C2.

What is the InChIKey of 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone?

The InChIKey is ZTTUYFWYTUHJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S.C25H24FN5OS.C24H23FN6O.C23H20FN5OS/c1-15-28-20-9-11-31(12-10-22(20)35-15)23(33)14-32-25(17-5-8-19(27)21(13-17)34-2)29-24(30-32)16-3-6-18(26)7-4-16;1-16-14-19(8-9-20(16)26)25-28-24(18-6-4-3-5-7-18)29-31(25)15-23(32)30-12-10-21-22(11-13-30)33-17(2)27-21;1-17-15-19(7-8-20(17)25)23-27-24(18-5-3-2-4-6-18)31(28-23)16-22(32)30-11-9-21-26-10-12-29(21)13-14-30;1-14-10-17(8-9-18(14)24)22-26-23(16-6-4-3-5-7-16)29(27-22)13-21(30)28-11-19-20(12-28)31-15(2)25-19/h3-8,13H,9-12,14H2,1-2H3;3-9,14H,10-13,15H2,1-2H3;2-8,10,12,15H,9,11,13-14,16H2,1H3;3-10H,11-13H2,1-2H3.

What are the key properties of 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone?

2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone has a molecular weight of 1821.12 g/mol, XLogP of 16.45, 17 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluoro-3-methoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluoro-3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone is sourced from PubChem (CID 162218314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).