Geometry & MOs

Info

ID:	40268
PubChem CID:	8143844
Reduced:	OSN3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	331.195643
ΔH_f, kcal/mol:	-4.88
Dipole, Da:	4.22
IP(EA), eV:	-8.74(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(4-tert-butylphenyl)-4-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)CCCN2CC3=NC4=C(C=C(S4)C5=CC=CC=C5)C(=O)N3

DOS

IR

Vibrations