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

C35H37F2N11O4 — CID 86758051

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

2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 86758051) has the molecular formula C35H37F2N11O4 and a molecular weight of 713.75 g/mol. Its IUPAC name is 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 86758051
• Molecular Formula: C35H37F2N11O4
• Molecular Weight: 713.75 g/mol
• Exact Mass: 713.30
• IUPAC Name: 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CC(N=[N+]=[N-])C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H37F2N11O4/c1-24(42-43-38)25(2)48-34(49)47(23-41-48)29-6-4-27(5-7-29)44-13-15-45(16-14-44)28-8-10-30(11-9-28)50-18-31-19-51-35(52-31,20-46-22-39-21-40-46)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31H,13-16,18-20H2,1-2H3
• InChIKey: ITCIPSSBKRFKFY-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 153.46 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.75
LogP ≤ 5	4.84
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': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 86758051) is 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-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-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC(N=[N+]=[N-])C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is ITCIPSSBKRFKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N11O4/c1-24(42-43-38)25(2)48-34(49)47(23-41-48)29-6-4-27(5-7-29)44-13-15-45(16-14-44)28-8-10-30(11-9-28)50-18-31-19-51-35(52-31,20-46-22-39-21-40-46)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31H,13-16,18-20H2,1-2H3.

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

2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 713.75 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 86758051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).