Geometry & MOs

Info

ID:	193293
PubChem CID:	78371904
Reduced:	BrN2S2H7C12 (1)
Stoich.:	AB2C2D7E12 (1)
Weight, g/mol:	372.174573
ΔH_f, kcal/mol:	119.21
Dipole, Da:	3.21
IP(EA), eV:	-9.2(-2.13)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CC3=NC=NC(=S)C3S2)Br

DOS

IR

Vibrations