2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole

C40H44Cl2N8O3 — CID 123300897

About 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole

2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole (PubChem CID 123300897) has the molecular formula C40H44Cl2N8O3 and a molecular weight of 755.75 g/mol. Its IUPAC name is 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole.

Molecular Properties

• Compound Name: 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole
• PubChem CID: 123300897
• Molecular Formula: C40H44Cl2N8O3
• Molecular Weight: 755.75 g/mol
• Exact Mass: 754.29
• IUPAC Name: 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole
• SMILES: CCC(C)N1N=CN(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nc7ccccc7n6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C1C
• InChI: InChI=1S/C40H44Cl2N8O3/c1-4-28(2)50-29(3)48(27-43-50)33-12-10-31(11-13-33)46-19-21-47(22-20-46)32-14-16-34(17-15-32)51-24-35-25-52-40(53-35,36-18-9-30(41)23-37(36)42)26-49-44-38-7-5-6-8-39(38)45-49/h5-18,23,27-29,35H,4,19-22,24-26H2,1-3H3
• InChIKey: MHWXIMOUDYWWIZ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 83.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.75
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole?

The IUPAC name of 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole (CID 123300897) is 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole.

What is the SMILES notation for 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole?

The canonical SMILES for 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole is CCC(C)N1N=CN(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nc7ccccc7n6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C1C.

What is the InChIKey of 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole?

The InChIKey is MHWXIMOUDYWWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2N8O3/c1-4-28(2)50-29(3)48(27-43-50)33-12-10-31(11-13-33)46-19-21-47(22-20-46)32-14-16-34(17-15-32)51-24-35-25-52-40(53-35,36-18-9-30(41)23-37(36)42)26-49-44-38-7-5-6-8-39(38)45-49/h5-18,23,27-29,35H,4,19-22,24-26H2,1-3H3.

What are the key properties of 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole?

2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole has a molecular weight of 755.75 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[4-[4-(2-butan-2-yl-3-methyl-3H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]benzotriazole is sourced from PubChem (CID 123300897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).