Geometry & MOs

Info

ID:	194589
PubChem CID:	78559225
Reduced:	NOSC9H12 (2)
Stoich.:	ABCD9E12 (2)
Weight, g/mol:	344.167083
ΔH_f, kcal/mol:	-71.67
Dipole, Da:	2.88
IP(EA), eV:	-8.42(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-phenylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N=C1SCC3CCCCO3)SC4=C2CCC4

DOS

IR

Vibrations