2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane

C48H45F8N11O2S — CID 157263690

About 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane

2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane (PubChem CID 157263690) has the molecular formula C48H45F8N11O2S and a molecular weight of 992.01 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane.

Molecular Properties

• Compound Name: 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane
• PubChem CID: 157263690
• Molecular Formula: C48H45F8N11O2S
• Molecular Weight: 992.01 g/mol
• Exact Mass: 991.34
• IUPAC Name: 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane
• SMILES: C.CC(n1ncn(-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.CH4/c1-15(23(2,10-34-13-31-12-32-34)19-8-3-16(25)9-20(19)26)36-22(37)35(14-33-36)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;1H4/t;15-,23-;/m.0./s1
• InChIKey: AXTHTAJGGHGNNC-GMVYOQTMSA-N
• XLogP: 10.35
• TPSA: 147.15 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.01
LogP ≤ 5	10.35
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 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane?

The IUPAC name of 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane (CID 157263690) is 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane.

What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane?

The canonical SMILES for 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane is C.CC(n1ncn(-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 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane?

The InChIKey is AXTHTAJGGHGNNC-GMVYOQTMSA-N. The full InChI is InChI=1S/C24H22F6N6O2.C23H19F2N5S.CH4/c1-15(23(2,10-34-13-31-12-32-34)19-8-3-16(25)9-20(19)26)36-22(37)35(14-33-36)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;1H4/t;15-,23-;/m.0./s1.

What are the key properties of 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane?

2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane has a molecular weight of 992.01 g/mol, XLogP of 10.35, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[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;methane is sourced from PubChem (CID 157263690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).