Geometry & MOs

Info

ID:	57878
PubChem CID:	24278154
Reduced:	ClO2N3C12H12 (1)
Stoich.:	AB2C3D12E12 (1)
Weight, g/mol:	345.033876
ΔH_f, kcal/mol:	-21.49
Dipole, Da:	7.72
IP(EA), eV:	-10.06(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-chlorophenyl)-5-(phenylsulfanylmethyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCCC1=C(N=NN1C2=CC=CC=C2Cl)C(=O)O

DOS

IR

Vibrations