Geometry & MOs

Info

ID:	86023
PubChem CID:	49881073
Reduced:	SN4O5H20C22 (1)
Stoich.:	AB4C5D20E22 (1)
Weight, g/mol:	478.203862
ΔH_f, kcal/mol:	4.47
Dipole, Da:	6.54
IP(EA), eV:	-8.98(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-ethyl-6-methylphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations