Norgestrienone

The systematic name of 2,4-Dihydro-4-[4-(4-hydroxyphenyl)-1-piperazinylphenyl]-2-(1-methyl-propyl)-3H-1,2,4-triazol-3-one is 4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2-(1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one. With the CAS registry number 89848-21-5, it is also named as Norgestrienone. The product's category is Intermediate Sofitraconazole. In addition, its molecular formula is C₂₂H₂₇N₅O₂ and molecular weight is 393.48.

The other characteristics of 2,4-Dihydro-4-[4-(4-hydroxyphenyl)-1-piperazinylphenyl]-2-(1-methyl-propyl)-3H-1,2,4-triazol-3-one can be summarized as: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 1.18; (6)ACD/BCF (pH 7.4): 9.46; (7)ACD/KOC (pH 5.5): 21.09; (8)ACD/KOC (pH 7.4): 169.09; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 51.62 Å²; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 113.95 cm³; (15)Molar Volume: 313.2 cm³; (16)Polarizability: 45.17×10^-24cm³; (17)Surface Tension: 51 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 309.4 °C; (20)Enthalpy of Vaporization: 91.02 kJ/mol; (21)Boiling Point: 587.9 °C at 760 mmHg; (22)Vapour Pressure: 2.03E-14 mmHg at 25 °C; (23)EINECS: 212-698-6.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1N(/N=C\N1c4ccc(N3CCN(c2ccc(O)cc2)CC3)cc4)C(C)CC
(2)InChI: InChI=1/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
(3)InChIKey: FFAQILVGBAELHN-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
(5)Std. InChIKey: FFAQILVGBAELHN-UHFFFAOYSA-N