Geometry & MOs

Info

ID:	312971
PubChem CID:	126610581
Reduced:	OSF3N4H17C21 (1)
Stoich.:	ABC3D4E17F21 (1)
Weight, g/mol:	394.08481
ΔH_f, kcal/mol:	-90.27
Dipole, Da:	6.28
IP(EA), eV:	-8.72(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[3-(1H-indazol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=CC(=C2)C3=CC4=C(C=C3)N(C=C4)C)C(F)(F)F

DOS

IR

Vibrations