Geometry & MOs

Info

ID:	134129
PubChem CID:	51650142
Reduced:	SN4O4C18H23 (1)
Stoich.:	AB4C4D18E23 (1)
Weight, g/mol:	490.297762
ΔH_f, kcal/mol:	-57.61
Dipole, Da:	11.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782360
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-methoxycyclohexyl)oxypropylsulfanyl]-4-(4-methylcyclohexyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=O)N2C(=N1)SC(=N2)C[NH+](C)CC3=C(C(=C(C=C3)OC)OC)OC

DOS

IR

Vibrations