4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one

C35H38Cl2N8O5 — CID 124586093

About 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one (PubChem CID 124586093) has the molecular formula C35H38Cl2N8O5 and a molecular weight of 721.65 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one
• PubChem CID: 124586093
• Molecular Formula: C35H38Cl2N8O5
• Molecular Weight: 721.65 g/mol
• Exact Mass: 720.23
• IUPAC Name: 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one
• SMILES: C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24-,25-,31+,35-/m0/s1
• InChIKey: ISJVOEOJQLKSJU-JIZGYYQTSA-N
• XLogP: 4.55
• TPSA: 124.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
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 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one (CID 124586093) is 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one is C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is ISJVOEOJQLKSJU-JIZGYYQTSA-N. The full InChI is InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24-,25-,31+,35-/m0/s1.

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

4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 721.65 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 124586093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).