Geometry & MOs

Info

ID:	40394
PubChem CID:	8144038
Reduced:	OSN6C19H23 (1)
Stoich.:	ABC6D19E23 (1)
Weight, g/mol:	382.157581
ΔH_f, kcal/mol:	117.55
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834888
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]tetrazole-5-thione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=S)N(N=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations