Geometry & MOs

Info

ID:	41373
PubChem CID:	8145743
Reduced:	ClSN6C18H20 (1)
Stoich.:	ABC6D18E20 (1)
Weight, g/mol:	386.108044
ΔH_f, kcal/mol:	127.1
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788899
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)N(N=N2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations