1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(4H-1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 178890
• Molecular Formular: C35H38Cl2N8O4
• Molecular Mass: 705.63342
• Monoisotopic Mass: 704.2393071
• SMILES: c1(ccc(cc1Cl)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)C(CC)C)Cn1cnnc1
• Canonical SMILES: CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(Cn1cnnc1)c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)42-14-16-43(17-15-42)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-41-22-38-39-23-41)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: VRJGLVXBWFZNCZ-ZPGVKDDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(4H-1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-(sec-butyl)-1,2,4-triazol-3-one
• Synonyms: rel-4-[4-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(4H-1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one; (1,2,4-Triazol-4-yl) Itraconazole

Database IDs

• CAS Number: 854372-77-3
• PubChem SID: 164234800
• PubChem CID: 14541392

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 6.7035356
• LogD (pH = 7.4): 6.7146416
• Log P: 6.714785
• Molar Refractivity: 190.3902 cm^3
• Polarizability: 71.60446 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T767525

An isomer of Itraconazole.