Geometry & MOs

Info

ID:	345694
PubChem CID:	127269994
Reduced:	ClO2N3C19H20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	392.196074
ΔH_f, kcal/mol:	-44.6
Dipole, Da:	10.99
IP(EA), eV:	-8.97(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

C1CC2CC(CC(C1)C2=O)C(=O)NC3=CC(=C(C=C3)N4C=CN=C4)Cl

DOS

IR

Vibrations