1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole

C28H28F6N6O — CID 59880302

About 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole

1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole (PubChem CID 59880302) has the molecular formula C28H28F6N6O and a molecular weight of 578.56 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole
• PubChem CID: 59880302
• Molecular Formula: C28H28F6N6O
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole
• SMILES: CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(C)(F)F)cc2)n1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H28F6N6O/c1-19(2)27(13-39-17-35-16-37-39,23-10-7-21(29)12-24(23)30)14-40-18-36-25(38-40)11-6-20-4-8-22(9-5-20)41-15-28(33,34)26(3,31)32/h4-12,16-19H,13-15H2,1-3H3/b11-6+/t27-/m0/s1
• InChIKey: YZKCWURHHRAUFU-NBHGYFDZSA-N
• XLogP: 6.28
• TPSA: 70.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole?

The IUPAC name of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole (CID 59880302) is 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole.

What is the SMILES notation for 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole?

The canonical SMILES for 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole is CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(C)(F)F)cc2)n1)c1ccc(F)cc1F.

What is the InChIKey of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole?

The InChIKey is YZKCWURHHRAUFU-NBHGYFDZSA-N. The full InChI is InChI=1S/C28H28F6N6O/c1-19(2)27(13-39-17-35-16-37-39,23-10-7-21(29)12-24(23)30)14-40-18-36-25(38-40)11-6-20-4-8-22(9-5-20)41-15-28(33,34)26(3,31)32/h4-12,16-19H,13-15H2,1-3H3/b11-6+/t27-/m0/s1.

What are the key properties of 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole?

1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole has a molecular weight of 578.56 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole is sourced from PubChem (CID 59880302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).