Talarozole

The systematic name of Talarozole is N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine. With the CAS registry number 870093-23-5, it is also named as 2-Benzothiazolamine,N-[4-[(1R)-2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]-. In addition, its molecular formula is C₂₁H₂₃N₅S and molecular weight is 377.51.

The other characteristics of Talarozole can be summarized as: (1)ACD/LogP: 4.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 4855; (6)ACD/BCF (pH 7.4): 4946; (7)ACD/KOC (pH 5.5): 15059; (8)ACD/KOC (pH 7.4): 15344; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 83.87 Å²; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 112.746 cm³; (15)Molar Volume: 298.875 cm³; (16)Polarizability: 44.696×10^-24cm³; (17)Surface Tension: 49.715 dyne/cm; (18)Density: 1.263 g/cm³; (19)Flash Point: 293.092 °C; (20)Enthalpy of Vaporization: 84.374 kJ/mol; (21)Boiling Point: 561.016 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: n1c4ccccc4sc1Nc2ccc(cc2)C(n3ncnc3)C(CC)CC
(2)InChI: InChI=1/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
(3)InChIKey: SNFYYXUGUBUECJ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
(5)Std. InChIKey: SNFYYXUGUBUECJ-UHFFFAOYSA-N