Geometry & MOs

Info

ID:	40229
PubChem CID:	8143781
Reduced:	SN5C19H22 (1)
Stoich.:	AB5C19D22 (1)
Weight, g/mol:	351.151767
ΔH_f, kcal/mol:	125.96
Dipole, Da:	4.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821394
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-5-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations