Geometry & MOs

Info

ID:	138377
PubChem CID:	52357728
Reduced:	NS2O4H19C21 (1)
Stoich.:	AB2C4D19E21 (1)
Weight, g/mol:	376.168145
ΔH_f, kcal/mol:	-92.67
Dipole, Da:	5.42
IP(EA), eV:	-9.15(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-butyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)C1=CC=C(S1)CNC(=O)C)OC(=O)C2=C(C=CS2)C3=CC=CC=C3

DOS

IR

Vibrations