Geometry & MOs

Info

ID:	129330
PubChem CID:	51072281
Reduced:	BrON2C4H5 (1)
Stoich.:	ABC2D4E5 (1)
Weight, g/mol:	178.049075
ΔH_f, kcal/mol:	10.26
Dipole, Da:	2.65
IP(EA), eV:	-10.61(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=NC(=NO1)Br

DOS

IR

Vibrations