Geometry & MOs

Info

ID:	301372
PubChem CID:	123080592
Reduced:	ClSO2N5H18C19 (1)
Stoich.:	ABC2D5E18F19 (1)
Weight, g/mol:	438.023951
ΔH_f, kcal/mol:	110.41
Dipole, Da:	7.07
IP(EA), eV:	-8.87(-1.9)
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-(2,6-dichlorophenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=CC=C2)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations