Geometry & MOs

Info

ID:	86336
PubChem CID:	49884159
Reduced:	SN4O5C25H30 (1)
Stoich.:	AB4C5D25E30 (1)
Weight, g/mol:	331.135448
ΔH_f, kcal/mol:	-118.44
Dipole, Da:	3.58
IP(EA), eV:	-8.3(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-5-propylsulfanyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=C(C=C(C=C1)OC)OC)SC2=NN=C(N2CC)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations