Geometry & MOs

Info

ID:	86241
PubChem CID:	49883379
Reduced:	S2O3N5H21C22 (1)
Stoich.:	A2B3C5D21E22 (1)
Weight, g/mol:	402.136176
ΔH_f, kcal/mol:	26.56
Dipole, Da:	2.24
IP(EA), eV:	-9.11(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

Drug info:

PubChemData

Smile

CC1=C(SC(=C1C#N)NC(=O)CSC2=NN=C(N2CC=C)C3COC4=CC=CC=C4O3)C

DOS

IR

Vibrations