Geometry & MOs

Info

ID:	301346
PubChem CID:	123080460
Reduced:	ClSO2N4C28H29 (1)
Stoich.:	ABC2D4E28F29 (1)
Weight, g/mol:	390.073967
ΔH_f, kcal/mol:	50.22
Dipole, Da:	5.63
IP(EA), eV:	-8.56(-0.75)
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-methylthiophen-2-yl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC)OCC3=CC=C(C=C3)C)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations