Geometry & MOs

Info

ID:	40039
PubChem CID:	8143471
Reduced:	OSN5C22H32 (1)
Stoich.:	ABC5D22E32 (1)
Weight, g/mol:	413.224932
ΔH_f, kcal/mol:	17.97
Dipole, Da:	13.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790796
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=S)N3C4=CC=CC=C4C(=O)N(C3=N2)CCC(C)C

DOS

IR

Vibrations