Geometry & MOs

Info

ID:	193265
PubChem CID:	78366586
Reduced:	ClOS2N4C20H25 (1)
Stoich.:	ABC2D4E20F25 (1)
Weight, g/mol:	441.219846
ΔH_f, kcal/mol:	17.39
Dipole, Da:	1.81
IP(EA), eV:	-8.76(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-N-[(2-methylphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

C=CCN1C2NN=C(N2C3CCCCC3C1=O)SCCSC4=CC=C(C=C4)Cl

DOS

IR

Vibrations