Geometry & MOs

Info

ID:	301333
PubChem CID:	123080385
Reduced:	ClSN5C22H22 (1)
Stoich.:	ABC5D22E22 (1)
Weight, g/mol:	400.076075
ΔH_f, kcal/mol:	120.19
Dipole, Da:	5.41
IP(EA), eV:	-8.7(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CN(C3=CC=CC=C32)CC)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations