1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole

C29H31F5N6O — CID 18711757

About 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole

1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole (PubChem CID 18711757) has the molecular formula C29H31F5N6O and a molecular weight of 574.60 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole
• PubChem CID: 18711757
• Molecular Formula: C29H31F5N6O
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.25
• IUPAC Name: 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole
• SMILES: CC(F)C(F)(F)COc1ccc(/C=C/c2ncn(CC(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1
• InChI: InChI=1S/C29H31F5N6O/c1-20(30)29(33,34)16-41-23-9-5-21(6-10-23)7-12-26-36-19-40(38-26)15-28(27(2,3)4,14-39-18-35-17-37-39)24-11-8-22(31)13-25(24)32/h5-13,17-20H,14-16H2,1-4H3/b12-7+
• InChIKey: MJFSJNHEMPLOLU-KPKJPENVSA-N
• XLogP: 6.37
• TPSA: 70.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole (CID 18711757) is 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole.

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

The canonical SMILES for 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole is CC(F)C(F)(F)COc1ccc(/C=C/c2ncn(CC(Cn3cncn3)(c3ccc(F)cc3F)C(C)(C)C)n2)cc1.

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

The InChIKey is MJFSJNHEMPLOLU-KPKJPENVSA-N. The full InChI is InChI=1S/C29H31F5N6O/c1-20(30)29(33,34)16-41-23-9-5-21(6-10-23)7-12-26-36-19-40(38-26)15-28(27(2,3)4,14-39-18-35-17-37-39)24-11-8-22(31)13-25(24)32/h5-13,17-20H,14-16H2,1-4H3/b12-7+.

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

1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole has a molecular weight of 574.60 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole is sourced from PubChem (CID 18711757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).