Geometry & MOs

Info

ID:	301767
PubChem CID:	123094733
Reduced:	ClSO4N6H15C18 (1)
Stoich.:	ABC4D6E15F18 (1)
Weight, g/mol:	409.157246
ΔH_f, kcal/mol:	114.4
Dipole, Da:	11.59
IP(EA), eV:	-9.24(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)Cl)[N+](=O)[O-])SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations