Geometry & MOs

Info

ID:	57894
PubChem CID:	24278334
Reduced:	Cl2N3O3H7C13 (1)
Stoich.:	A2B3C3D7E13 (1)
Weight, g/mol:	378.994903
ΔH_f, kcal/mol:	-14.66
Dipole, Da:	6.13
IP(EA), eV:	-9.77(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,4-dichlorophenyl)-5-(phenylsulfanylmethyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=COC(=C1)C2=C(N=NN2C3=C(C=C(C=C3)Cl)Cl)C(=O)O

DOS

IR

Vibrations