Geometry & MOs

Info

ID:	68102
PubChem CID:	46507753
Reduced:	ClSO2N5H20C23 (1)
Stoich.:	ABC2D5E20F23 (1)
Weight, g/mol:	516.19436
ΔH_f, kcal/mol:	26.62
Dipole, Da:	5.44
IP(EA), eV:	-8.99(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C2=CN3C(=NN=C3SCC(=O)NCC4=CC=C(C=C4)Cl)C=C2

DOS

IR

Vibrations