2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone

C113H110F7N25O11S2 — CID 160956155

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone (PubChem CID 160956155) has the molecular formula C113H110F7N25O11S2 and a molecular weight of 2191.41 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone
• PubChem CID: 160956155
• Molecular Formula: C113H110F7N25O11S2
• Molecular Weight: 2191.41 g/mol
• Exact Mass: 2189.81
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone
• SMILES: CCCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)oc2C1.CCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCc2nc(C)sc2CC1.COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)oc4C3)n2)cc1.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(OC(F)F)cc3)nc1-c1ccccc1)CC2
• InChI: InChI=1S/C25H23F2N5O2S.C23H21N5O3.C22H17F2N5O2.C22H26FN5O2.C21H23F2N5O2S/c1-16-28-20-11-13-31(14-12-21(20)35-16)22(33)15-32-24(18-5-3-2-4-6-18)29-23(30-32)17-7-9-19(10-8-17)34-25(26)27;1-15-24-19-12-27(13-20(19)31-15)21(29)14-28-23(17-6-4-3-5-7-17)25-22(26-28)16-8-10-18(30-2)11-9-16;1-13-25-18-10-28(11-19(18)31-13)20(30)12-29-22(15-4-8-17(24)9-5-15)26-21(27-29)14-2-6-16(23)7-3-14;1-4-5-6-7-20-25-22(16-8-9-17(23)14(2)10-16)26-28(20)13-21(29)27-11-18-19(12-27)30-15(3)24-18;1-3-18-25-20(14-4-6-15(7-5-14)30-21(22)23)26-28(18)12-19(29)27-10-8-16-17(9-11-27)31-13(2)24-16/h2-10,25H,11-15H2,1H3;3-11H,12-14H2,1-2H3;2-9H,10-12H2,1H3;8-10H,4-7,11-13H2,1-3H3;4-7,21H,3,8-12H2,1-2H3
• InChIKey: SWKKJWFRKDEPGK-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 386.66 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.41
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone (CID 160956155) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone is CCCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)oc2C1.CCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCc2nc(C)sc2CC1.COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)oc4C3)n2)cc1.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)C2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(OC(F)F)cc3)nc1-c1ccccc1)CC2.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone?

The InChIKey is SWKKJWFRKDEPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S.C23H21N5O3.C22H17F2N5O2.C22H26FN5O2.C21H23F2N5O2S/c1-16-28-20-11-13-31(14-12-21(20)35-16)22(33)15-32-24(18-5-3-2-4-6-18)29-23(30-32)17-7-9-19(10-8-17)34-25(26)27;1-15-24-19-12-27(13-20(19)31-15)21(29)14-28-23(17-6-4-3-5-7-17)25-22(26-28)16-8-10-18(30-2)11-9-16;1-13-25-18-10-28(11-19(18)31-13)20(30)12-29-22(15-4-8-17(24)9-5-15)26-21(27-29)14-2-6-16(23)7-3-14;1-4-5-6-7-20-25-22(16-8-9-17(23)14(2)10-16)26-28(20)13-21(29)27-11-18-19(12-27)30-15(3)24-18;1-3-18-25-20(14-4-6-15(7-5-14)30-21(22)23)26-28(18)12-19(29)27-10-8-16-17(9-11-27)31-13(2)24-16/h2-10,25H,11-15H2,1H3;3-11H,12-14H2,1-2H3;2-9H,10-12H2,1H3;8-10H,4-7,11-13H2,1-3H3;4-7,21H,3,8-12H2,1-2H3.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone has a molecular weight of 2191.41 g/mol, XLogP of 19.26, 28 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-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-(difluoromethoxy)phenyl]-5-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-pentyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone is sourced from PubChem (CID 160956155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).