Geometry & MOs

Info

ID:	192783
PubChem CID:	78312141
Reduced:	SO3N5H13C16 (1)
Stoich.:	AB3C5D13E16 (1)
Weight, g/mol:	486.295454
ΔH_f, kcal/mol:	-42.08
Dipole, Da:	8.34
IP(EA), eV:	-9.36(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-[3-[(4-tert-butylphenyl)methyl]-7-oxo-2,3a,4,5,6,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropanoate

Drug info:

PubChemData

Smile

C1C(C(=O)NC(=O)N1)NC(=O)CSC2=NC3=CC=CC=C3C=C2C#N

DOS

IR

Vibrations