Geometry & MOs

Info

ID:	40117
PubChem CID:	8143590
Reduced:	SN5C21H26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	393.198717
ΔH_f, kcal/mol:	113.72
Dipole, Da:	6.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811561
Charge, e:	0

Chem-info

IUPAC name:

4-(2,6-diethylphenyl)-5-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)C1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CN=CC=C4

DOS

IR

Vibrations