Geometry & MOs

Info

ID:	41643
PubChem CID:	8146670
Reduced:	OSN5C18H22 (1)
Stoich.:	ABC5D18E22 (1)
Weight, g/mol:	402.175242
ΔH_f, kcal/mol:	106.98
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.886239
Charge, e:	1

Chem-info

IUPAC name:

benzyl-ethyl-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=S)N(N=N2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations