Geometry & MOs

Info

ID:	301430
PubChem CID:	123080756
Reduced:	ClSO2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	429.102624
ΔH_f, kcal/mol:	41.09
Dipole, Da:	0.8
IP(EA), eV:	-8.92(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations