Geometry & MOs

Info

ID:	178500
PubChem CID:	76337267
Reduced:	SO3N5C21H25 (1)
Stoich.:	AB3C5D21E25 (1)
Weight, g/mol:	360.161997
ΔH_f, kcal/mol:	-76.24
Dipole, Da:	10.36
IP(EA), eV:	-8.75(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=CN=C1C(C2=CC=C(C=C2)OC)NC(=O)C3CCC4C(C3)NC(=S)NC4=O

DOS

IR

Vibrations