Geometry & MOs

Info

ID:	141526
PubChem CID:	52889128
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	395.166748
ΔH_f, kcal/mol:	3.73
Dipole, Da:	5.19
IP(EA), eV:	-8.76(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,5-diethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CSC2=NN=C(N2CC=C)[C@H]3COC4=CC=CC=C4O3

DOS

IR

Vibrations