Geometry & MOs

Info

ID:	301726
PubChem CID:	123093368
Reduced:	ClSN4O4H19C20 (1)
Stoich.:	ABC4D4E19F20 (1)
Weight, g/mol:	444.02556
ΔH_f, kcal/mol:	-42.71
Dipole, Da:	8.85
IP(EA), eV:	-8.81(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=C(C(=C(C=C2)OC)O)Cl)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations