Geometry & MOs

Info

ID:	301650
PubChem CID:	123090011
Reduced:	OSCl2N4C21H22 (1)
Stoich.:	ABC2D4E21F22 (1)
Weight, g/mol:	434.037102
ΔH_f, kcal/mol:	47.81
Dipole, Da:	11.84
IP(EA), eV:	-8.76(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(Z)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=C(C=C2)OC(C)(C)C)SCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations