chempirical

Itraconazole

C35H38Cl2N8O4CAS 84625-61-6705.64 g/mol

Open in Covalent MOL file
NNNNNOONNNClClOO
AcetalAryl halideEtherTertiary amine

Properties

Molecular formula
C35H38Cl2N8O4
Molar mass
705.64 g/mol
Exact mass
704.2393 Da
Density
1.27 g/mL
Melting point
166.2 °C
logP
5.58Crippen estimate
Polar surface area
104.7 Ų
H-bond donors / acceptors
0 / 9
Rotatable bonds
11
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
84625-61-6
SMILES
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey
VHVPQPYKVGDNFY-WGEGMAFPNA-N
InChI
InChI=1/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-/s2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

26 names · show all
  • 3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-, rel-
  • Rel-4-[4-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • R 51211
  • Oriconazole
  • Sporanox
  • Orungal
  • Itrizole
  • Triasporin
  • Sempera
  • Canditral
  • Traconal
  • Sporamelt
  • Spherazole CR
  • Spherazole IR
  • Sporonox
  • Sporal
  • Itrac
  • Cladosal 100
  • Itralek
  • Sporanox IV
  • Candistat
  • cis-Itraconazole
  • SUBA Itraconazole
  • Orungamin
  • PUR 1900
  • Fungitraxx

Work with Itraconazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Terconazole67915-31-569 % similar Propiconazole60207-90-153 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-67914-86-752 % similar Ketoconazole65277-42-151 % similar Elubiol67914-69-650 % similar Posaconazole171228-49-250 % similar 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one252964-68-450 % similar Difenoconazole119446-68-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook