Geometry & MOs

Info

ID:	301714
PubChem CID:	123092462
Reduced:	ClSN4O4C22H23 (1)
Stoich.:	ABC4D4E22F23 (1)
Weight, g/mol:	499.152555
ΔH_f, kcal/mol:	-34.95
Dipole, Da:	3.78
IP(EA), eV:	-9.06(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1N/C=C/2\C=C(C(=O)C(=C2)Cl)OC)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations