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Molecule record

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

C35H38Cl2N8O4

705.65 g/mol

Loading structure

Molecular properties

Formula
C35H38Cl2N8O4
Molar mass
705.65 g·mol−1
Exact mass
704.2393 Da
20
PubChem CID
55283

Functional groups

Alkane / alkyl carbon
Aromatic ring
Aryl halide
Ether
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 84625-61-6
  • CHEBI:6076
  • Candistat
  • Canditral
  • Cladosal 100
  • DTXSID3023180
  • Fungitraxx
  • Itrac
Show all 24 synonyms
  • Itraconazol
  • Itraconazolo
  • Itraconazolum
  • Itralek
  • Onmel
  • Oriconazole
  • Sempera
  • Spherazole CR
  • Spherazole IR
  • Sporal
  • Sporamelt
  • Sporanox
  • Sporonox
  • Traconal
  • Triasporin
  • itraconazole

Structure identifiers

Canonical SMILES
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
Isomeric SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
InChIKey
VHVPQPYKVGDNFY-ZPGVKDDISA-N
PubChem CID
55283

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record