Geometry & MOs

Info

ID:	193262
PubChem CID:	78366583
Reduced:	SO2N4C21H28 (1)
Stoich.:	AB2C4D21E28 (1)
Weight, g/mol:	372.198383
ΔH_f, kcal/mol:	-37.36
Dipole, Da:	3.64
IP(EA), eV:	-8.87(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-methylphenyl)methylsulfanyl]-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCCN1C2NN=C(N2C3CCCCC3C1=O)SC(C)C(=O)C4=CC=CC=C4

DOS

IR

Vibrations