Geometry & MOs

Info

ID:	170298
PubChem CID:	75215235
Reduced:	OF4N6H24C25 (1)
Stoich.:	AB4C6D24E25 (1)
Weight, g/mol:	399.151767
ΔH_f, kcal/mol:	-80.22
Dipole, Da:	4.96
IP(EA), eV:	-8.94(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[3-methyl-3-phenyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(CN1C=NC=N1)(CN2C=NC(=N2)C=CC3=CC=C(C=C3)OCC(C(F)F)(F)F)C4=CC=CC=C4

DOS

IR

Vibrations