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

C34H36Cl2N8O5 — CID 14350007

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

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 14350007) has the molecular formula C34H36Cl2N8O5 and a molecular weight of 707.62 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one
• PubChem CID: 14350007
• Molecular Formula: C34H36Cl2N8O5
• Molecular Weight: 707.62 g/mol
• Exact Mass: 706.22
• IUPAC Name: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one
• SMILES: COC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C34H36Cl2N8O5/c1-24(46-2)44-33(45)43(23-39-44)28-6-4-26(5-7-28)40-13-15-41(16-14-40)27-8-10-29(11-9-27)47-18-30-19-48-34(49-30,20-42-22-37-21-38-42)31-12-3-25(35)17-32(31)36/h3-12,17,21-24,30H,13-16,18-20H2,1-2H3
• InChIKey: CUHCTZATLSNQBF-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 113.93 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.62
LogP ≤ 5	4.77
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 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one (CID 14350007) is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one is COC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is CUHCTZATLSNQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N8O5/c1-24(46-2)44-33(45)43(23-39-44)28-6-4-26(5-7-28)40-13-15-41(16-14-40)27-8-10-29(11-9-27)47-18-30-19-48-34(49-30,20-42-22-37-21-38-42)31-12-3-25(35)17-32(31)36/h3-12,17,21-24,30H,13-16,18-20H2,1-2H3.

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

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 707.62 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 14350007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).