Geometry & MOs

Info

ID:	86056
PubChem CID:	49881413
Reduced:	S2O3N5H21C25 (1)
Stoich.:	A2B3C5D21E25 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	46.39
Dipole, Da:	8.21
IP(EA), eV:	-8.69(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)/C(=C/4\NC5=CC=CC=C5S4)/C#N

DOS

IR

Vibrations