Geometry & MOs

Info

ID:	301698
PubChem CID:	123092159
Reduced:	SN4O4C26H32 (1)
Stoich.:	AB4C4D26E32 (1)
Weight, g/mol:	409.157246
ΔH_f, kcal/mol:	-57.66
Dipole, Da:	6.1
IP(EA), eV:	-8.68(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)C(=O)OC)C)OCC

DOS

IR

Vibrations