Geometry & MOs

Info

ID:	243766
PubChem CID:	99234705
Reduced:	N2S2O5H20C23 (1)
Stoich.:	A2B2C5D20E23 (1)
Weight, g/mol:	409.21139
ΔH_f, kcal/mol:	-93.26
Dipole, Da:	5.92
IP(EA), eV:	-8.85(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl-[(4-methylphenyl)methyl]amino]acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)NCCOC(=O)C2=CC=CC=C2CSC3=NC4=CC=CC=C4O3

DOS

IR

Vibrations