Geometry & MOs

Info

ID:	193205
PubChem CID:	78356404
Reduced:	SN3O3C18H23 (1)
Stoich.:	AB3C3D18E23 (1)
Weight, g/mol:	445.193632
ΔH_f, kcal/mol:	-77.99
Dipole, Da:	7.19
IP(EA), eV:	-9.08(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2,6-dimethylphenyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCCNC(=O)C1=CC2=NC(=S)N(C(=O)C2C=C1)CC3CCCO3

DOS

IR

Vibrations