Geometry & MOs

Info

ID:	40055
PubChem CID:	8143496
Reduced:	OSN5C20H24 (1)
Stoich.:	ABC5D20E24 (1)
Weight, g/mol:	381.162332
ΔH_f, kcal/mol:	82.93
Dipole, Da:	5.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825779
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC=NC=C4

DOS

IR

Vibrations