Geometry & MOs

Info

ID:	301775
PubChem CID:	123094919
Reduced:	SO2N6C23H24 (1)
Stoich.:	AB2C6D23E24 (1)
Weight, g/mol:	466.215095
ΔH_f, kcal/mol:	122.44
Dipole, Da:	12.33
IP(EA), eV:	-8.87(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-N,N-diethylaniline

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=C(N(C3=CC=CC=C32)C)C)SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations