2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one

C105H114Cl2F4N24O12 — CID 158977693

About 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-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]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one (PubChem CID 158977693) has the molecular formula C105H114Cl2F4N24O12 and a molecular weight of 2051.12 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one
• PubChem CID: 158977693
• Molecular Formula: C105H114Cl2F4N24O12
• Molecular Weight: 2051.12 g/mol
• Exact Mass: 2048.84
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one
• SMILES: CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H38Cl2N8O4.2C35H38F2N8O4/c1-3-25(2)45-34(46)43(24-40-45)29-7-5-27(6-8-29)41-16-18-42(19-17-41)28-9-11-30(12-10-28)47-21-31-22-48-35(49-31,23-44-38-14-15-39-44)32-13-4-26(36)20-33(32)37;1-25(2)18-45-34(46)44(24-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-12-3-26(36)17-33(32)37;1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-15,20,24-25,31H,3,16-19,21-23H2,1-2H3;3-12,17,22-25,31H,13-16,18-21H2,1-2H3;4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
• InChIKey: JOPGTELTIJTZEA-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 314.10 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.12
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one (CID 158977693) is 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one is CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one?

The InChIKey is JOPGTELTIJTZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N8O4.2C35H38F2N8O4/c1-3-25(2)45-34(46)43(24-40-45)29-7-5-27(6-8-29)41-16-18-42(19-17-41)28-9-11-30(12-10-28)47-21-31-22-48-35(49-31,23-44-38-14-15-39-44)32-13-4-26(36)20-33(32)37;1-25(2)18-45-34(46)44(24-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-12-3-26(36)17-33(32)37;1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-15,20,24-25,31H,3,16-19,21-23H2,1-2H3;3-12,17,22-25,31H,13-16,18-21H2,1-2H3;4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-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]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one has a molecular weight of 2051.12 g/mol, XLogP of 14.36, 33 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 158977693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).