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Molecule

Itraconazole

CAS: 84625-61-6 · C35H38Cl2N8O4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
84625-61-6
Molecular Formula
C35H38Cl2N8O4
Molecular Mass
705.65 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • Itraconazole Common Name
  • 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- Synonym
  • 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 Synonym
  • Itraconazole Synonym
  • R 51211 Synonym
  • Oriconazole Synonym
  • Sporanox Synonym
  • Orungal Synonym
  • Itrizole Synonym
  • Triasporin Synonym
  • Sempera Synonym
  • Canditral Synonym
  • Traconal Synonym
  • Sporamelt Synonym
  • Spherazole CR Synonym
  • Spherazole IR Synonym
  • Sporonox Synonym
  • Sporal Synonym
  • Itrac Synonym
  • Cladosal 100 Synonym
  • Itralek Synonym
  • Sporanox IV Synonym
  • Candistat Synonym
  • cis-Itraconazole Synonym
  • SUBA Itraconazole Synonym
  • Orungamin Synonym
  • PUR 1900 Synonym
  • Fungitraxx Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 705.65 g/mol CAS Common Chemistry
705.6470000000002 g/mol RDKit
705.647 g/mol RDKit
706.649 g/mol chempirical lib
Density 1.27 g/cm³ CAS Common Chemistry
1.27 g/cm3 CAS Common Chemistry
Canonical SMILES O=C1N(N=CN1C2=CC=C(C=C2)N3CCN(C4=CC=C(OCC5OC(OC5)(C6=CC=C(Cl)C=C6Cl)CN7N=CN=C7)C=C4)CC3)C(C)CC CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=VHVPQPYKVGDNFY-WGEGMAFPNA-N CAS Common Chemistry
Melting Point 166.2 °C CAS Common Chemistry
Name Itraconazole CAS Common Chemistry
Heavy Atom Count 49 RDKit
Hydrogen Bond Acceptors 12 RDKit
9 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 11 RDKit
Aromatic Ring Count 5 RDKit
Topological Polar Surface Area 104.70000000000002 Ų RDKit
104.7 Ų RDKit
LogP 5.5773000000000055 RDKit
5.5773 RDKit
Molar Refractivity 188.17599999999942 cm³/mol RDKit
Ring Count 7 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.3714 RDKit
0.37 chempirical lib
Exact Mass 704.2393070560003 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 705.65 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.

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