Geometry & MOs

Info

ID:	182160
PubChem CID:	76854627
Reduced:	SO2N5C26H31 (1)
Stoich.:	AB2C5D26E31 (1)
Weight, g/mol:	372.198383
ΔH_f, kcal/mol:	-14.85
Dipole, Da:	6.64
IP(EA), eV:	-8.7(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)C(C2=CC=CC=C2)SC3=NNC4N3C5CCCCC5C(=O)N4C

DOS

IR

Vibrations