Geometry & MOs

Info

ID:	86282
PubChem CID:	49883749
Reduced:	S2N4O5C21H22 (1)
Stoich.:	A2B4C5D21E22 (1)
Weight, g/mol:	360.125612
ΔH_f, kcal/mol:	-106.92
Dipole, Da:	3.2
IP(EA), eV:	-8.84(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NS(=O)(=O)C2=CC=C(C=C2)C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations