Geometry & MOs

Info

ID:	86222
PubChem CID:	49883068
Reduced:	S3N4O5H26C27 (1)
Stoich.:	A3B4C5D26E27 (1)
Weight, g/mol:	492.128983
ΔH_f, kcal/mol:	-100.54
Dipole, Da:	6.09
IP(EA), eV:	-8.45(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=NN=C(N3C4=CC=CC=C4)CS(=O)(=O)C5=CC=CC=C5

DOS

IR

Vibrations