Geometry & MOs

Info

ID:	237478
PubChem CID:	92719329
Reduced:	O3N5C22H29 (1)
Stoich.:	A3B5C22D29 (1)
Weight, g/mol:	411.22704
ΔH_f, kcal/mol:	-75.05
Dipole, Da:	1.89
IP(EA), eV:	-9.01(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCNC(=O)CN1C(=C([C@H](N2C1=NC=N2)C3=CC=C(C=C3)C)C(=O)OCC)C

DOS

IR

Vibrations