Geometry & MOs

Info

ID:	301761
PubChem CID:	123094713
Reduced:	SO2N6H20C21 (1)
Stoich.:	AB2C6D20E21 (1)
Weight, g/mol:	406.121195
ΔH_f, kcal/mol:	142.72
Dipole, Da:	5.74
IP(EA), eV:	-9.37(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-N-[(Z)-indol-3-ylidenemethyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C\2/C(=NC3=CC=CC=C32)C)SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations