Geometry & MOs

Info

ID:	41127
PubChem CID:	8145303
Reduced:	OSN5C19H28 (1)
Stoich.:	ABC5D19E28 (1)
Weight, g/mol:	423.209282
ΔH_f, kcal/mol:	70.95
Dipole, Da:	4.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807114
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4CC4)C

DOS

IR

Vibrations