Geometry & MOs

Info

ID:	88729
PubChem CID:	49956319
Reduced:	ClSO2N5C19H23 (1)
Stoich.:	ABC2D5E19F23 (1)
Weight, g/mol:	428.092354
ΔH_f, kcal/mol:	88.52
Dipole, Da:	6.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.815280
Charge, e:	-1

Chem-info

IUPAC name:

3-(1-phenyltetrazol-5-yl)sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;chloride

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)CNCCCSC2=NN=NN2C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations