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

• ChemBase ID: 166693
• Molecular Formular: C34H36Cl2N6O5
• Molecular Mass: 679.59284
• Monoisotopic Mass: 678.21242364
• SMILES: c1(ccc(cc1Cl)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)C(CC)C)CN=C=O
• Canonical SMILES: CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(CN=C=O)c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C34H36Cl2N6O5/c1-3-24(2)42-33(44)41(22-38-42)28-7-5-26(6-8-28)39-14-16-40(17-15-39)27-9-11-29(12-10-27)45-19-30-20-46-34(47-30,21-37-23-43)31-13-4-25(35)18-32(31)36/h4-13,18,22,24,30H,3,14-17,19-21H2,1-2H3/t24?,30-,34-/m0/s1
• InChIKey: FWULWQNHPKVVEM-XUOSIXAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(isocyanatomethyl)-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-(isocyanatomethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-(sec-butyl)-1,2,4-triazol-3-one
• Synonyms: 4-[4-[4-[4-[[(2R,4S)-(2,4-Dichlorophenyl)-2-(isocyanomethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one; Des[2-(1,2,4-triazolyl)] Itraconazole-2-isocyanate

Database IDs

• PubChem SID: 162260826
• PubChem CID: 71315829

CALCULATED PROPERTIES

• Acid pKa: 16.140491
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 7.5431695
• LogD (pH = 7.4): 7.554025
• Log P: 7.5541654
• Molar Refractivity: 179.6027 cm^3
• Polarizability: 68.50049 Å^3
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D297800

Itraconazole impurity.