Geometry & MOs

Info

ID:	57863
PubChem CID:	24277915
Reduced:	BrSN3O5H16C22 (1)
Stoich.:	ABC3D5E16F22 (1)
Weight, g/mol:	295.095691
ΔH_f, kcal/mol:	-58.71
Dipole, Da:	7.08
IP(EA), eV:	-9.67(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)C2=C(N(N=N2)C3=CC=CC(=C3)C(=O)O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations