Geometry & MOs

Info

ID:	40331
PubChem CID:	8143948
Reduced:	BrN2O3H13C17 (1)
Stoich.:	AB2C3D13E17 (1)
Weight, g/mol:	399.128445
ΔH_f, kcal/mol:	-1.31
Dipole, Da:	3.39
IP(EA), eV:	-8.96(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-chloro-4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=C2Br)OCC(=O)N/N=C/C3=CC=CO3

DOS

IR

Vibrations