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

C37H44N8O5 — CID 23383638

About 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (PubChem CID 23383638) has the molecular formula C37H44N8O5 and a molecular weight of 680.81 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
• PubChem CID: 23383638
• Molecular Formula: C37H44N8O5
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.34
• IUPAC Name: 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
• SMILES: Cc1ccc(C2(Cn3cncn3)OCC(COc3ccc(N4CCN(c5ccc(-n6cnn(C(C)C(C)O)c6=O)cc5)CC4)cc3)O2)c(C)c1
• InChI: InChI=1S/C37H44N8O5/c1-26-5-14-35(27(2)19-26)37(22-43-24-38-23-39-43)49-21-34(50-37)20-48-33-12-10-31(11-13-33)42-17-15-41(16-18-42)30-6-8-32(9-7-30)44-25-40-45(36(44)47)28(3)29(4)46/h5-14,19,23-25,28-29,34,46H,15-18,20-22H2,1-4H3
• InChIKey: PIDKFSJMEYKXHD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 124.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (CID 23383638) is 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is Cc1ccc(C2(Cn3cncn3)OCC(COc3ccc(N4CCN(c5ccc(-n6cnn(C(C)C(C)O)c6=O)cc5)CC4)cc3)O2)c(C)c1.

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

The InChIKey is PIDKFSJMEYKXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O5/c1-26-5-14-35(27(2)19-26)37(22-43-24-38-23-39-43)49-21-34(50-37)20-48-33-12-10-31(11-13-33)42-17-15-41(16-18-42)30-6-8-32(9-7-30)44-25-40-45(36(44)47)28(3)29(4)46/h5-14,19,23-25,28-29,34,46H,15-18,20-22H2,1-4H3.

What are the key properties of 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 680.81 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 23383638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).