Geometry & MOs

Info

ID:	132857
PubChem CID:	51432932
Reduced:	SO2N5C20H33 (1)
Stoich.:	AB2C5D20E33 (1)
Weight, g/mol:	407.235497
ΔH_f, kcal/mol:	-75.52
Dipole, Da:	6.32
IP(EA), eV:	-8.73(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)N([C@@H](C)CC)C(=O)CSC1=NN=C2N1C3CCCCC3C(=O)N2C

DOS

IR

Vibrations