Geometry & MOs

Info

ID:	166971
PubChem CID:	74759689
Reduced:	ClFSO2N4C20H26 (1)
Stoich.:	ABCD2E4F20G26 (1)
Weight, g/mol:	444.219512
ΔH_f, kcal/mol:	-91.82
Dipole, Da:	4.13
IP(EA), eV:	-9.19(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COCCCN1C2NN=C(N2C3CCCCC3C1=O)SCC4=C(C=C(C=C4)F)Cl

DOS

IR

Vibrations