4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one

C37H44Cl2N8O4 — CID 143903669

About 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one

4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one (PubChem CID 143903669) has the molecular formula C37H44Cl2N8O4 and a molecular weight of 735.72 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one
• PubChem CID: 143903669
• Molecular Formula: C37H44Cl2N8O4
• Molecular Weight: 735.72 g/mol
• Exact Mass: 734.29
• IUPAC Name: 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one
• SMILES: CCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(C6=CC(C)C(Cl)C=C6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C37H44Cl2N8O4/c1-4-5-27(3)47-36(48)46(25-42-47)30-8-6-28(7-9-30)43-14-16-44(17-15-43)29-10-12-31(13-11-29)49-20-32-21-50-37(51-32,22-45-24-40-23-41-45)33-18-26(2)34(38)19-35(33)39/h6-13,18-19,23-27,32,34H,4-5,14-17,20-22H2,1-3H3
• InChIKey: QPWQDORABOZOAR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.72
LogP ≤ 5	5.81
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one (CID 143903669) is 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one is CCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(C6=CC(C)C(Cl)C=C6Cl)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one?

The InChIKey is QPWQDORABOZOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2N8O4/c1-4-5-27(3)47-36(48)46(25-42-47)30-8-6-28(7-9-30)43-14-16-44(17-15-43)29-10-12-31(13-11-29)49-20-32-21-50-37(51-32,22-45-24-40-23-41-45)33-18-26(2)34(38)19-35(33)39/h6-13,18-19,23-27,32,34H,4-5,14-17,20-22H2,1-3H3.

What are the key properties of 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one?

4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one has a molecular weight of 735.72 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[2-(4,6-dichloro-3-methylcyclohexa-1,5-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 143903669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).