Geometry & MOs

Info

ID:	312977
PubChem CID:	126610593
Reduced:	SO3N6C17H18 (1)
Stoich.:	AB3C6D17E18 (1)
Weight, g/mol:	426.072194
ΔH_f, kcal/mol:	49.74
Dipole, Da:	6.05
IP(EA), eV:	-9.02(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)C2=CC(=CC(=C2)[N+](=O)[O-])C3=NC(=NN3)SCC(=O)C

DOS

IR

Vibrations