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

C33H34Cl2N8O3S — CID 12876949

About 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-methyl-3-methylsulfanyl-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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine (PubChem CID 12876949) has the molecular formula C33H34Cl2N8O3S and a molecular weight of 693.66 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-methyl-3-methylsulfanyl-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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
• PubChem CID: 12876949
• Molecular Formula: C33H34Cl2N8O3S
• Molecular Weight: 693.66 g/mol
• Exact Mass: 692.19
• 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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
• SMILES: CSc1nc(C)n(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)n1
• InChI: InChI=1S/C33H34Cl2N8O3S/c1-23-38-32(47-2)39-43(23)27-6-4-25(5-7-27)40-13-15-41(16-14-40)26-8-10-28(11-9-26)44-18-29-19-45-33(46-29,20-42-22-36-21-37-42)30-12-3-24(34)17-31(30)35/h3-12,17,21-22,29H,13-16,18-20H2,1-2H3
• InChIKey: UUGIYZPOARUODG-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 95.59 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-methyl-3-methylsulfanyl-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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine (CID 12876949) is 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[4-(5-methyl-3-methylsulfanyl-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-methyl-3-methylsulfanyl-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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine is CSc1nc(C)n(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)n1.

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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine?

The InChIKey is UUGIYZPOARUODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N8O3S/c1-23-38-32(47-2)39-43(23)27-6-4-25(5-7-27)40-13-15-41(16-14-40)26-8-10-28(11-9-26)44-18-29-19-45-33(46-29,20-42-22-36-21-37-42)30-12-3-24(34)17-31(30)35/h3-12,17,21-22,29H,13-16,18-20H2,1-2H3.

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-methyl-3-methylsulfanyl-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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine has a molecular weight of 693.66 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 12 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-methyl-3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine is sourced from PubChem (CID 12876949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).