Geometry & MOs

Info

ID:	40121
PubChem CID:	8143597
Reduced:	BrO2N3H18C20 (1)
Stoich.:	AB2C3D18E20 (1)
Weight, g/mol:	379.195643
ΔH_f, kcal/mol:	17.17
Dipole, Da:	7.15
IP(EA), eV:	-9.1(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-benzyl-4-(2,4-dimethylphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC[C@@H](C1=CC=C(C=C1)Br)NCC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations