Geometry & MOs

Info

ID:	237479
PubChem CID:	92719330
Reduced:	O3N5C22H29 (1)
Stoich.:	A3B5C22D29 (1)
Weight, g/mol:	397.21139
ΔH_f, kcal/mol:	-74.04
Dipole, Da:	2.97
IP(EA), eV:	-9.07(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7R)-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

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

DOS

IR

Vibrations