Geometry & MOs

Info

ID:	301371
PubChem CID:	123080583
Reduced:	ClSN4C20H21 (1)
Stoich.:	ABC4D20E21 (1)
Weight, g/mol:	415.086974
ΔH_f, kcal/mol:	101.72
Dipole, Da:	7.58
IP(EA), eV:	-8.65(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)C)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations