Geometry & MOs

Info

ID:	86031
PubChem CID:	49881149
Reduced:	S2N3O3H17C18 (1)
Stoich.:	A2B3C3D17E18 (1)
Weight, g/mol:	458.117939
ΔH_f, kcal/mol:	-6.48
Dipole, Da:	2.09
IP(EA), eV:	-8.75(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)C4=CC=CS4

DOS

IR

Vibrations