Geometry & MOs

Info

ID:	173804
PubChem CID:	75685869
Reduced:	SO3N5C27H43 (1)
Stoich.:	AB3C5D27E43 (1)
Weight, g/mol:	476.25696
ΔH_f, kcal/mol:	-136.11
Dipole, Da:	1.09
IP(EA), eV:	-8.71(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-carbamoyl-2-[[4-(2,3-dimethylcyclohexyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-3-methylbutanamide

Drug info:

PubChemData

Smile

CC1CCC(C(C1)C)N2C(=O)C3CCCCC3N4C2=NN=C4SC(C)C(=O)NC5CCCCC5OC

DOS

IR

Vibrations