Geometry & MOs

Info

ID:	308431
PubChem CID:	125327852
Reduced:	O4N5H27C31 (1)
Stoich.:	A4B5C27D31 (1)
Weight, g/mol:	147.019939
ΔH_f, kcal/mol:	-15.55
Dipole, Da:	3.3
IP(EA), eV:	-8.62(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(chloromethyl)-4-methyl-3H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=CC5=CC=CC=C5N4[C@@H]([C@H]3C2=O)C(=O)N6C7=CC=CC=C7N=N6

DOS

IR

Vibrations