Geometry & MOs

Info

ID:	41084
PubChem CID:	8145223
Reduced:	OSN6C22H29 (1)
Stoich.:	ABC6D22E29 (1)
Weight, g/mol:	424.204531
ΔH_f, kcal/mol:	78.46
Dipole, Da:	2.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783863
Charge, e:	0

Chem-info

IUPAC name:

1-(2,4-dimethylphenyl)-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]tetrazole-5-thione

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)N(N=N3)C4=C(C=C(C=C4)C)C

DOS

IR

Vibrations