1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine

C34H36Cl2N8O3 — CID 12876989

About 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine

1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine (PubChem CID 12876989) has the molecular formula C34H36Cl2N8O3 and a molecular weight of 675.62 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine
• PubChem CID: 12876989
• Molecular Formula: C34H36Cl2N8O3
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.23
• IUPAC Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine
• SMILES: CCCc1ncnn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C34H36Cl2N8O3/c1-2-3-33-38-23-40-44(33)28-7-5-26(6-8-28)41-14-16-42(17-15-41)27-9-11-29(12-10-27)45-19-30-20-46-34(47-30,21-43-24-37-22-39-43)31-13-4-25(35)18-32(31)36/h4-13,18,22-24,30H,2-3,14-17,19-21H2,1H3
• InChIKey: DJGMAEASFFTTPR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 95.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	5.79
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 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine?

The IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine (CID 12876989) is 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine.

What is the SMILES notation for 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine?

The canonical SMILES for 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine is CCCc1ncnn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine?

The InChIKey is DJGMAEASFFTTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N8O3/c1-2-3-33-38-23-40-44(33)28-7-5-26(6-8-28)41-14-16-42(17-15-41)27-9-11-29(12-10-27)45-19-30-20-46-34(47-30,21-43-24-37-22-39-43)31-13-4-25(35)18-32(31)36/h4-13,18,22-24,30H,2-3,14-17,19-21H2,1H3.

What are the key properties of 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine?

1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine has a molecular weight of 675.62 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-propyl-1,2,4-triazol-1-yl)phenyl]piperazine is sourced from PubChem (CID 12876989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).