4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one

C33H33Cl2N7O4 — CID 70098454

About 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 70098454) has the molecular formula C33H33Cl2N7O4 and a molecular weight of 662.58 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
• PubChem CID: 70098454
• Molecular Formula: C33H33Cl2N7O4
• Molecular Weight: 662.58 g/mol
• Exact Mass: 661.20
• IUPAC Name: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
• SMILES: Cc1n[nH]c(=O)n1-c1ccc(N2CCN(c3ccc(OCC4COC(Cc5ncc[nH]5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C33H33Cl2N7O4/c1-22-38-39-32(43)42(22)26-5-3-24(4-6-26)40-14-16-41(17-15-40)25-7-9-27(10-8-25)44-20-28-21-45-33(46-28,19-31-36-12-13-37-31)29-11-2-23(34)18-30(29)35/h2-13,18,28H,14-17,19-21H2,1H3,(H,36,37)(H,39,43)
• InChIKey: VWFQHCVSISBPGT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 113.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 70098454) is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(N2CCN(c3ccc(OCC4COC(Cc5ncc[nH]5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?

The InChIKey is VWFQHCVSISBPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N7O4/c1-22-38-39-32(43)42(22)26-5-3-24(4-6-26)40-14-16-41(17-15-40)25-7-9-27(10-8-25)44-20-28-21-45-33(46-28,19-31-36-12-13-37-31)29-11-2-23(34)18-30(29)35/h2-13,18,28H,14-17,19-21H2,1H3,(H,36,37)(H,39,43).

What are the key properties of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 662.58 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 70098454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).