Geometry & MOs

Info

ID:	237480
PubChem CID:	92719333
Reduced:	O3N5C21H27 (1)
Stoich.:	A3B5C21D27 (1)
Weight, g/mol:	397.21139
ΔH_f, kcal/mol:	-74.03
Dipole, Da:	1.99
IP(EA), eV:	-9.04(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-5-methyl-7-(4-methylphenyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C2=NC=NN2[C@@H]1C3=CC=C(C=C3)C)CC(=O)NC(C)C)C

DOS

IR

Vibrations