Geometry & MOs

Info

ID:	57873
PubChem CID:	24278105
Reduced:	BrSO2N4H17C21 (1)
Stoich.:	ABC2D4E17F21 (1)
Weight, g/mol:	309.01129
ΔH_f, kcal/mol:	53.88
Dipole, Da:	12.45
IP(EA), eV:	-8.95(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-bromophenyl)-5-propyltriazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(N=NN2C3=CC=C(C=C3)N)S(=O)(=O)C4=CC(=CC=C4)Br

DOS

IR

Vibrations