Geometry & MOs

Info

ID:	86289
PubChem CID:	49883852
Reduced:	S2O3N5H21C22 (1)
Stoich.:	A2B3C5D21E22 (1)
Weight, g/mol:	409.112999
ΔH_f, kcal/mol:	7.18
Dipole, Da:	6.22
IP(EA), eV:	-8.74(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCC3)C#N)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations