Geometry & MOs

Info

ID:

151406

PubChem CID:

53801213

Reduced:

OF2N2H26C27 (1)

Stoich.:

AB2C2D26E27 (1)

Weight, g/mol:

722.236398

ΔHf, kcal/mol:

-58.77

Dipole, Da:

3.64

IP(EA), eV:

 -8.93(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C1CN2CCC1[C@H]([C@H]2C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=C(C(=CC=C5)F)F

DOS

IR

Vibrations