Geometry & MOs

Info

ID:	372699
PubChem CID:	131302827
Reduced:	BrN2O2H7C10 (1)
Stoich.:	AB2C2D7E10 (1)
Weight, g/mol:	178.096694
ΔH_f, kcal/mol:	-2.21
Dipole, Da:	4.87
IP(EA), eV:	-10.1(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]ethanamine

Drug info:

PubChemData

Smile

COC(=O)C1=C(C2=CC=CC=C2N=N1)Br

DOS

IR

Vibrations