Geometry & MOs

Info

ID:	301735
PubChem CID:	123093728
Reduced:	ClSN4O4C23H25 (1)
Stoich.:	ABC4D4E23F25 (1)
Weight, g/mol:	461.188546
ΔH_f, kcal/mol:	-46.31
Dipole, Da:	6.15
IP(EA), eV:	-8.79(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=C(C(=C(C=C2)OC)OC)Cl)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations