Geometry & MOs

Info

ID:	86117
PubChem CID:	49882002
Reduced:	S2N4O4H18C19 (1)
Stoich.:	A2B4C4D18E19 (1)
Weight, g/mol:	413.123169
ΔH_f, kcal/mol:	12.8
Dipole, Da:	7.57
IP(EA), eV:	-8.78(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=CC(=CC3=C2OCOC3)[N+](=O)[O-])CSC4=CC=CC=C4

DOS

IR

Vibrations