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

C36H42N8O5 — CID 121327041

About 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-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-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 121327041) has the molecular formula C36H42N8O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 121327041
• Molecular Formula: C36H42N8O5
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.33
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccccc6OC)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C36H42N8O5/c1-4-27(2)44-35(45)42(26-39-44)30-11-9-28(10-12-30)40-19-21-41(22-20-40)29-13-15-31(16-14-29)47-23-32-24-48-36(49-32,25-43-37-17-18-38-43)33-7-5-6-8-34(33)46-3/h5-18,26-27,32H,4,19-25H2,1-3H3
• InChIKey: UMYLSIIOACTEOH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 113.93 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 121327041) is 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccccc6OC)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is UMYLSIIOACTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O5/c1-4-27(2)44-35(45)42(26-39-44)30-11-9-28(10-12-30)40-19-21-41(22-20-40)29-13-15-31(16-14-29)47-23-32-24-48-36(49-32,25-43-37-17-18-38-43)33-7-5-6-8-34(33)46-3/h5-18,26-27,32H,4,19-25H2,1-3H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-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-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 666.78 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121327041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).