Geometry & MOs

Info

ID:	367468
PubChem CID:	127324771
Reduced:	OSN6C18H26 (1)
Stoich.:	ABC6D18E26 (1)
Weight, g/mol:	351.209282
ΔH_f, kcal/mol:	-2.24
Dipole, Da:	1.77
IP(EA), eV:	-9.16(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethylsulfanyl-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)azepane-1-carboxamide

Drug info:

PubChemData

Smile

CCC1=NN2CC(CCC2=N1)NC(=O)N(C)C3CCCC4=C3SC(=N4)C

DOS

IR

Vibrations