Geometry & MOs

Info

ID:	133594
PubChem CID:	51560099
Reduced:	SO2N4C21H32 (1)
Stoich.:	AB2C4D21E32 (1)
Weight, g/mol:	391.204196
ΔH_f, kcal/mol:	-72.79
Dipole, Da:	5.15
IP(EA), eV:	-8.66(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1CCC(C(C1)C(=O)[C@H](C)SC2=NN=C3N2C4CCCCC4C(=O)N3C)C

DOS

IR

Vibrations