Geometry & MOs

Info

ID:	68107
PubChem CID:	46507760
Reduced:	SN5O5C25H25 (1)
Stoich.:	AB5C5D25E25 (1)
Weight, g/mol:	445.157246
ΔH_f, kcal/mol:	-73.46
Dipole, Da:	10.49
IP(EA), eV:	-8.53(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(2,4-dimethylanilino)-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)NC4=CC(=C(C(=C4)OC)OC)OC)C=C2

DOS

IR

Vibrations