Geometry & MOs

Info

ID:	86431
PubChem CID:	49885462
Reduced:	SN4O4C23H24 (1)
Stoich.:	AB4C4D23E24 (1)
Weight, g/mol:	421.146013
ΔH_f, kcal/mol:	-58.52
Dipole, Da:	6.6
IP(EA), eV:	-8.73(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SC(C)C(=O)NC4=CC(=CC=C4)O

DOS

IR

Vibrations