Geometry & MOs

Info

ID:	250717
PubChem CID:	103098550
Reduced:	BrON4C7H13 (1)
Stoich.:	ABC4D7E13 (1)
Weight, g/mol:	282.01162
ΔH_f, kcal/mol:	-23.82
Dipole, Da:	5.26
IP(EA), eV:	-8.88(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]phenyl]methanol

Drug info:

PubChemData

Smile

CC(C)(CCN1C(=NC(=N1)N)Br)O

DOS

IR

Vibrations