4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C36H41F2N8O5+ — CID 155640320

About 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 155640320) has the molecular formula C36H41F2N8O5+ and a molecular weight of 703.77 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 155640320
• Molecular Formula: C36H41F2N8O5+
• Molecular Weight: 703.77 g/mol
• Exact Mass: 703.32
• IUPAC Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
• SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](C[NH+]6C=NC=N6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C36H40F2N8O5/c1-3-34(25(2)47)46-35(48)45(24-41-46)29-7-5-27(6-8-29)42-14-16-43(17-15-42)28-9-11-30(12-10-28)49-19-31-20-50-36(51-31,21-44-23-39-22-40-44)32-13-4-26(37)18-33(32)38/h4-13,18,22-25,31,34,47H,3,14-17,19-21H2,1-2H3/p+1/t25-,31+,34-,36+/m0/s1
• InChIKey: VBLQYNCNALSMNO-JIERFHDSSA-O
• XLogP: 2.49
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.77
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
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 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 155640320) is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](C[NH+]6C=NC=N6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is VBLQYNCNALSMNO-JIERFHDSSA-O. The full InChI is InChI=1S/C36H40F2N8O5/c1-3-34(25(2)47)46-35(48)45(24-41-46)29-7-5-27(6-8-29)42-14-16-43(17-15-42)28-9-11-30(12-10-28)49-19-31-20-50-36(51-31,21-44-23-39-22-40-44)32-13-4-26(37)18-33(32)38/h4-13,18,22-25,31,34,47H,3,14-17,19-21H2,1-2H3/p+1/t25-,31+,34-,36+/m0/s1.

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

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 703.77 g/mol, XLogP of 2.49, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155640320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).