4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

C47H41F8N11O2S — CID 162031462

About 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 162031462) has the molecular formula C47H41F8N11O2S and a molecular weight of 975.97 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 162031462
• Molecular Formula: C47H41F8N11O2S
• Molecular Weight: 975.97 g/mol
• Exact Mass: 975.30
• IUPAC Name: 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
• SMILES: CC(n1cnn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O)C(C)(Cn1cncn1)c1ccc(F)cc1F.C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](C)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C24H22F6N6O2.C23H19F2N5S/c1-15(23(2,10-34-13-31-12-32-34)19-8-3-16(25)9-20(19)26)35-14-33-36(22(35)37)17-4-6-18(7-5-17)38-11-24(29,30)21(27)28;1-15(22-29-21(11-31-22)17-5-3-16(10-26)4-6-17)23(2,12-30-14-27-13-28-30)19-8-7-18(24)9-20(19)25/h3-9,12-15,21H,10-11H2,1-2H3;3-9,11,13-15H,12H2,1-2H3/t;15-,23-/m.0/s1
• InChIKey: YWBPWQIJMXPRKE-VHOXDLLVSA-N
• XLogP: 9.72
• TPSA: 147.15 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.97
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

The IUPAC name of 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (CID 162031462) is 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

The canonical SMILES for 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is CC(n1cnn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O)C(C)(Cn1cncn1)c1ccc(F)cc1F.C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](C)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

The InChIKey is YWBPWQIJMXPRKE-VHOXDLLVSA-N. The full InChI is InChI=1S/C24H22F6N6O2.C23H19F2N5S/c1-15(23(2,10-34-13-31-12-32-34)19-8-3-16(25)9-20(19)26)35-14-33-36(22(35)37)17-4-6-18(7-5-17)38-11-24(29,30)21(27)28;1-15(22-29-21(11-31-22)17-5-3-16(10-26)4-6-17)23(2,12-30-14-27-13-28-30)19-8-7-18(24)9-20(19)25/h3-9,12-15,21H,10-11H2,1-2H3;3-9,11,13-15H,12H2,1-2H3/t;15-,23-/m.0/s1.

What are the key properties of 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 975.97 g/mol, XLogP of 9.72, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 162031462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).