Geometry & MOs

Info

ID:	178001
PubChem CID:	76261819
Reduced:	BrS2O3N4C18H20 (1)
Stoich.:	AB2C3D4E18F20 (1)
Weight, g/mol:	368.094312
ΔH_f, kcal/mol:	-55.06
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.947412
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(3-nitrophenoxy)ethylsulfanyl]-5-(2-phenylethenyl)-1H-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC2=[N+](C(=O)N(C(=O)C2C(=N1)SCC(=O)C3=C(C=CS3)Br)C)C

DOS

IR

Vibrations