Geometry & MOs

Info

ID:	86427
PubChem CID:	49885424
Reduced:	S2O3N6C20H22 (1)
Stoich.:	A2B3C6D20E22 (1)
Weight, g/mol:	404.130697
ΔH_f, kcal/mol:	8.35
Dipole, Da:	8.44
IP(EA), eV:	-9.05(-1.12)
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]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SC(C)C(=O)NC4=NN=C(S4)C

DOS

IR

Vibrations