Geometry & MOs

Info

ID:	57880
PubChem CID:	24278181
Reduced:	BrSN3O4H14C21 (1)
Stoich.:	ABC3D4E14F21 (1)
Weight, g/mol:	404.130697
ΔH_f, kcal/mol:	-25.07
Dipole, Da:	5.95
IP(EA), eV:	-9.62(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3,4-dimethylphenyl)sulfonyl-5-phenyltriazol-1-yl]aniline

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(N=NN2C3=CC=CC(=C3)C(=O)O)S(=O)(=O)C4=CC=CC=C4Br

DOS

IR

Vibrations