2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile

C106H111Cl7FN25O12 — CID 159980854

About 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile

2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile (PubChem CID 159980854) has the molecular formula C106H111Cl7FN25O12 and a molecular weight of 2194.39 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
• PubChem CID: 159980854
• Molecular Formula: C106H111Cl7FN25O12
• Molecular Weight: 2194.39 g/mol
• Exact Mass: 2189.66
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4C#N)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4Cl)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4F)CC3)cc2)c1=O
• InChI: InChI=1S/C36H37Cl2N9O4.C35H37Cl3N8O4.C35H37Cl2FN8O4/c1-3-25(2)47-35(48)45(24-42-47)29-7-5-28(6-8-29)43-14-16-44(17-15-43)34-11-9-30(18-26(34)20-39)49-21-31-22-50-36(51-31,23-46-40-12-13-41-46)32-10-4-27(37)19-33(32)38;2*1-3-24(2)46-34(47)44(23-41-46)27-7-5-26(6-8-27)42-14-16-43(17-15-42)33-11-9-28(19-32(33)38)48-20-29-21-49-35(50-29,22-45-39-12-13-40-45)30-10-4-25(36)18-31(30)37/h4-13,18-19,24-25,31H,3,14-17,21-23H2,1-2H3;2*4-13,18-19,23-24,29H,3,14-17,20-22H2,1-2H3
• InChIKey: OFTDEDADHZZMJI-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 337.89 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2194.39
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile (CID 159980854) is 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4C#N)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4Cl)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4F)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

The InChIKey is OFTDEDADHZZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N9O4.C35H37Cl3N8O4.C35H37Cl2FN8O4/c1-3-25(2)47-35(48)45(24-42-47)29-7-5-28(6-8-29)43-14-16-44(17-15-43)34-11-9-30(18-26(34)20-39)49-21-31-22-50-36(51-31,23-46-40-12-13-41-46)32-10-4-27(37)19-33(32)38;2*1-3-24(2)46-34(47)44(23-41-46)27-7-5-26(6-8-27)42-14-16-43(17-15-42)33-11-9-28(19-32(33)38)48-20-29-21-49-35(50-29,22-45-39-12-13-40-45)30-10-4-25(36)18-31(30)37/h4-13,18-19,24-25,31H,3,14-17,21-23H2,1-2H3;2*4-13,18-19,23-24,29H,3,14-17,20-22H2,1-2H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile has a molecular weight of 2194.39 g/mol, XLogP of 17.40, 33 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 159980854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).