Geometry & MOs

Info

ID:	88747
PubChem CID:	49956489
Reduced:	SCl3N3C14H15 (1)
Stoich.:	AB3C3D14E15 (1)
Weight, g/mol:	394.065997
ΔH_f, kcal/mol:	74.85
Dipole, Da:	3.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)CNCCCSC2=NC=CC=N2)Cl.[Cl-]

DOS

IR

Vibrations