3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane

C105H78F6N28O11S — CID 159621144

About 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane

3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 159621144) has the molecular formula C105H78F6N28O11S and a molecular weight of 2054.02 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane
• PubChem CID: 159621144
• Molecular Formula: C105H78F6N28O11S
• Molecular Weight: 2054.02 g/mol
• Exact Mass: 2052.60
• IUPAC Name: 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane
• SMILES: C=S(C)(=O)c1cccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)c1.COCCc1c(-c2nc(-c3ccccc3F)no2)nnn1-c1ccccc1F.COCc1c(-c2nc(-c3ccccc3OC)no2)nnn1-c1ccccc1F.COc1ccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)cc1.COc1cccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)c1
• InChI: InChI=1S/C23H17FN6O2S.2C22H15FN6O2.C19H15F2N5O2.C19H16FN5O3/c1-33(2,31)17-7-5-6-16(14-17)22-26-23(32-28-22)20-21(15-10-12-25-13-11-15)30(29-27-20)19-9-4-3-8-18(19)24;1-30-16-6-4-5-15(13-16)21-25-22(31-27-21)19-20(14-9-11-24-12-10-14)29(28-26-19)18-8-3-2-7-17(18)23;1-30-16-8-6-15(7-9-16)21-25-22(31-27-21)19-20(14-10-12-24-13-11-14)29(28-26-19)18-5-3-2-4-17(18)23;1-27-11-10-16-17(23-25-26(16)15-9-5-4-8-14(15)21)19-22-18(24-28-19)12-6-2-3-7-13(12)20;1-26-11-15-17(22-24-25(15)14-9-5-4-8-13(14)20)19-21-18(23-28-19)12-7-3-6-10-16(12)27-2/h3-14H,1H2,2H3;2*2-13H,1H3;2-9H,10-11H2,1H3;3-10H,11H2,1-2H3
• InChIKey: MNXCXMMGJITVCJ-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 450.04 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.02
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

The IUPAC name of 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane (CID 159621144) is 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane.

What is the SMILES notation for 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

The canonical SMILES for 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)c1cccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)c1.COCCc1c(-c2nc(-c3ccccc3F)no2)nnn1-c1ccccc1F.COCc1c(-c2nc(-c3ccccc3OC)no2)nnn1-c1ccccc1F.COc1ccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)cc1.COc1cccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)c1.

What is the InChIKey of 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

The InChIKey is MNXCXMMGJITVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2S.2C22H15FN6O2.C19H15F2N5O2.C19H16FN5O3/c1-33(2,31)17-7-5-6-16(14-17)22-26-23(32-28-22)20-21(15-10-12-25-13-11-15)30(29-27-20)19-9-4-3-8-18(19)24;1-30-16-6-4-5-15(13-16)21-25-22(31-27-21)19-20(14-9-11-24-12-10-14)29(28-26-19)18-8-3-2-7-17(18)23;1-30-16-8-6-15(7-9-16)21-25-22(31-27-21)19-20(14-10-12-24-13-11-14)29(28-26-19)18-5-3-2-4-17(18)23;1-27-11-10-16-17(23-25-26(16)15-9-5-4-8-14(15)21)19-22-18(24-28-19)12-6-2-3-7-13(12)20;1-26-11-15-17(22-24-25(15)14-9-5-4-8-13(14)20)19-21-18(23-28-19)12-7-3-6-10-16(12)27-2/h3-14H,1H2,2H3;2*2-13H,1H3;2-9H,10-11H2,1H3;3-10H,11H2,1-2H3.

What are the key properties of 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 2054.02 g/mol, XLogP of 19.01, 27 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(2-methoxyethyl)triazol-4-yl]-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole;5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole;[3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 159621144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).