Geometry & MOs

Info

ID:	301708
PubChem CID:	123092445
Reduced:	SO2N5C19H19 (1)
Stoich.:	AB2C5D19E19 (1)
Weight, g/mol:	423.172896
ΔH_f, kcal/mol:	55.94
Dipole, Da:	8.74
IP(EA), eV:	-9.14(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=N2)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations