Geometry & MOs

Info

ID:	86353
PubChem CID:	49884406
Reduced:	SN4O4C23H24 (1)
Stoich.:	AB4C4D23E24 (1)
Weight, g/mol:	478.203862
ΔH_f, kcal/mol:	-58.49
Dipole, Da:	1.76
IP(EA), eV:	-8.93(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethylphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations