Geometry & MOs

Info

ID:	174269
PubChem CID:	75746488
Reduced:	SN4O4C23H38 (1)
Stoich.:	AB4C4D23E38 (1)
Weight, g/mol:	450.266462
ΔH_f, kcal/mol:	-165.77
Dipole, Da:	5.95
IP(EA), eV:	-8.74(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(2,4-dimethylcyclohexyl)oxy-2-hydroxypropyl]sulfanyl-4-propyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCCN1C(=O)C2CCCCC2N3C1=NN=C3SCC(COC4CCC(CC4)OCC)O

DOS

IR

Vibrations