Geometry & MOs

Info

ID:	41051
PubChem CID:	8145176
Reduced:	OCl2N3H15C16 (1)
Stoich.:	AB2C3D15E16 (1)
Weight, g/mol:	396.173231
ΔH_f, kcal/mol:	44.09
Dipole, Da:	4.91
IP(EA), eV:	-9.63(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione

Drug info:

PubChemData

Smile

CC1([C@@H]([C@@H]1C(=O)N/N=C\C2=CC=C(C=C2)C#N)C=C(Cl)Cl)C

DOS

IR

Vibrations