Geometry & MOs

Info

ID:	28111
PubChem CID:	825625
Reduced:	BrNOC13H16 (1)
Stoich.:	ABCD13E16 (1)
Weight, g/mol:	346.01777
ΔH_f, kcal/mol:	-34.27
Dipole, Da:	4.31
IP(EA), eV:	-9.13(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromophenyl)-5-methyl-4-(1,2,4-triazol-4-yliminomethyl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

C[C@H]1CCCCN1C(=O)C2=CC=CC=C2Br

DOS

IR

Vibrations