Geometry & MOs

Info

ID:	132829
PubChem CID:	51427977
Reduced:	N3O5C19H24 (1)
Stoich.:	A3B5C19D24 (1)
Weight, g/mol:	289.132746
ΔH_f, kcal/mol:	-211.92
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762240
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-(2-methylphenyl)-5-pyridin-3-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@@H](C(C)C)N1C(=O)C2=CC=CC=C2NC1=O

DOS

IR

Vibrations