2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C35H41N9O4 — CID 123882830

About 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 123882830) has the molecular formula C35H41N9O4 and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 123882830
• Molecular Formula: C35H41N9O4
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.33
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(CN6CC=CC=N6)(c6cnccn6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H41N9O4/c1-3-27(2)44-34(45)43(26-39-44)30-8-6-28(7-9-30)40-18-20-41(21-19-40)29-10-12-31(13-11-29)46-23-32-24-47-35(48-32,33-22-36-15-16-37-33)25-42-17-5-4-14-38-42/h4-16,22,26-27,32H,3,17-21,23-25H2,1-2H3
• InChIKey: YELDYDCTYFLWSI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 115.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	3.63
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 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 123882830) is 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(CN6CC=CC=N6)(c6cnccn6)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is YELDYDCTYFLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O4/c1-3-27(2)44-34(45)43(26-39-44)30-8-6-28(7-9-30)40-18-20-41(21-19-40)29-10-12-31(13-11-29)46-23-32-24-47-35(48-32,33-22-36-15-16-37-33)25-42-17-5-4-14-38-42/h4-16,22,26-27,32H,3,17-21,23-25H2,1-2H3.

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

2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 651.77 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(3H-pyridazin-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 123882830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).