Geometry & MOs

Info

ID:	86185
PubChem CID:	49882431
Reduced:	BrSO3N4C23H23 (1)
Stoich.:	ABC3D4E23F23 (1)
Weight, g/mol:	398.123504
ΔH_f, kcal/mol:	-10.23
Dipole, Da:	4.62
IP(EA), eV:	-8.94(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SC(C)C(=O)NC4=CC=C(C=C4)Br

DOS

IR

Vibrations