1-[(2S,3S)-2-(benzyloxy)pentan-3-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl](2H4)phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 168727
• Molecular Formular: C30H35N5O3
• Molecular Mass: 513.6306
• Monoisotopic Mass: 513.27399001
• SMILES: c1c(ccc(c1)n1c(=O)n(nc1)[C@H]([C@@H](OCc1ccccc1)C)CC)N1CCN(CC1)c1ccc(cc1)O
• Canonical SMILES: CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O)[C@@H](OCc1ccccc1)C
• InChI: InChI=1S/C30H35N5O3/c1-3-29(23(2)38-21-24-7-5-4-6-8-24)35-30(37)34(22-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(36)16-14-26/h4-16,22-23,29,36H,3,17-21H2,1-2H3/t23-,29-/m0/s1
• InChIKey: QLRPRKJUMRQTOV-IADCTJSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,3S)-2-(benzyloxy)pentan-3-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl](^2H₄)phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[(2S,3S)-2-(benzyloxy)pentan-3-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl](^2H₄)phenyl}-1,2,4-triazol-3-one
• Synonyms: [S-(R*,R*)]-2-[1-Ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one-d4; 2-[(1S,2S)-1-Ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one-d4

Database IDs

• PubChem SID: 162262859
• PubChem CID: 71316660

CALCULATED PROPERTIES

• Acid pKa: 10.298353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.046765
• LogD (pH = 7.4): 6.0717382
• Log P: 6.072642
• Molar Refractivity: 150.2219 cm^3
• Polarizability: 56.803654 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Blue Solid

DETAILS

Toronto Research Chemicals - E925537

Intermediate in the preparation of labelled Posaconazole.