Geometry & MOs

Info

ID:	86020
PubChem CID:	49881054
Reduced:	ClSN4O4C21H21 (1)
Stoich.:	ABC4D4E21F21 (1)
Weight, g/mol:	444.102289
ΔH_f, kcal/mol:	-67.36
Dipole, Da:	2.56
IP(EA), eV:	-8.51(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC(=C(C=C1)OC)Cl)SC2=NN=C(N2C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations