Geometry & MOs

Info

ID:	40058
PubChem CID:	8143499
Reduced:	OSN5C23H26 (1)
Stoich.:	ABC5D23E26 (1)
Weight, g/mol:	419.177982
ΔH_f, kcal/mol:	76.89
Dipole, Da:	12.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803152
Charge, e:	0

Chem-info

IUPAC name:

4-(2-propan-2-ylphenyl)-2-(pyrrolidin-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC(C)C1=CC=CC=C1N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)C[NH+]5CCCC5

DOS

IR

Vibrations