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Home >> Chemical Listing >> Page 144 >> 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-(3-Oxo-2-Butanyl)-2,4-Dihydro-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-(3-Oxo-2-Butanyl)-2,4-Dihydro-3H-1,2,4-Triazol-3-One
[CAS# 112560-33-5]

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Identification
Name 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-(3-Oxo-2-Butanyl)-2,4-Dihydro-3H-1,2,4-Triazol-3-One
Synonyms Keto Itraconazole
Molecular Structure CAS#: 112560-33-5, 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-(3-Oxo-2-Butanyl)-2,4-Dihydro-3H-1,2,4-Triazol-3-One
Molecular Formula C35H36Cl2N8O5
Molecular Weight 719.62
CAS Registry Number 112560-33-5
SMILES CC(C(=O)C)n1c(=O)n(cn1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
InChI 1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3/t24?,31-,35-/m0/s1
InChIKey GZEZATDDANETAV-QQPVTLCMSA-N
Properties
Density 1.441g/cm3 (Cal.)
Boiling point 875.851°C at 760 mmHg (Cal.)
Flash point 483.497°C (Cal.)
Refractive index 1.687 (Cal.)
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