Geometry & MOs

Info

ID:	132852
PubChem CID:	51432927
Reduced:	O2S2N6C17H18 (1)
Stoich.:	A2B2C6D17E18 (1)
Weight, g/mol:	403.179044
ΔH_f, kcal/mol:	65.59
Dipole, Da:	4.53
IP(EA), eV:	-8.92(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methyl-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide

Drug info:

PubChemData

Smile

CN1C(=O)C2CCCCC2N3C1=NN=C3SCC4=NC(=NO4)C5=CC=CS5

DOS

IR

Vibrations