Geometry & MOs

Info

ID:	40462
PubChem CID:	8144169
Reduced:	SN2O2H18C23 (1)
Stoich.:	AB2C2D18E23 (1)
Weight, g/mol:	415.123359
ΔH_f, kcal/mol:	36.05
Dipole, Da:	2.9
IP(EA), eV:	-8.4(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(5-chloro-2-methoxyphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(O2)C(=O)NC[C@@H](C3=CC=CS3)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations