Geometry & MOs

Info

ID:	57889
PubChem CID:	24278288
Reduced:	FSCl2N3O4H12C21 (1)
Stoich.:	ABC2D3E4F12G21 (1)
Weight, g/mol:	391.012661
ΔH_f, kcal/mol:	-80.75
Dipole, Da:	5.12
IP(EA), eV:	-9.8(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,5-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N2C(=C(N=N2)S(=O)(=O)C3=C(C=CC(=C3)Cl)Cl)C4=CC=C(C=C4)F)C(=O)O

DOS

IR

Vibrations