Geometry & MOs

Info

ID:	57903
PubChem CID:	24278391
Reduced:	BrSN3O5H16C22 (1)
Stoich.:	ABC3D5E16F22 (1)
Weight, g/mol:	259.095691
ΔH_f, kcal/mol:	-52.68
Dipole, Da:	11.14
IP(EA), eV:	-9.33(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-cyclopropyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC=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