Geometry & MOs

Info

ID:	54775
PubChem CID:	17389248
Reduced:	BrN2O2H21C26 (1)
Stoich.:	AB2C2D21E26 (1)
Weight, g/mol:	437.127009
ΔH_f, kcal/mol:	49.04
Dipole, Da:	3.98
IP(EA), eV:	-9.37(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1COC2=CC=CC=C2C(CC(=O)C3=CC=C(C=C3)Br)C(C#N)C#N

DOS

IR

Vibrations