Geometry & MOs

Info

ID:	86206
PubChem CID:	49882799
Reduced:	OSN2C13H13 (2)
Stoich.:	ABC2D13E13 (2)
Weight, g/mol:	446.108248
ΔH_f, kcal/mol:	34.95
Dipole, Da:	3.51
IP(EA), eV:	-8.95(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=CC(=C4)C)OC

DOS

IR

Vibrations