Geometry & MOs

Info

ID:	193266
PubChem CID:	78366587
Reduced:	SO2N5C23H31 (1)
Stoich.:	AB2C5D23E31 (1)
Weight, g/mol:	443.235497
ΔH_f, kcal/mol:	-22.9
Dipole, Da:	4.26
IP(EA), eV:	-8.49(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-N-[(2-methylphenyl)methyl]-2-[(5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN(C)C(=O)CSC2=NNC3N2C4CCCCC4C(=O)N3CC=C

DOS

IR

Vibrations