Geometry & MOs

Info

ID:	301422
PubChem CID:	123080733
Reduced:	ClSO2N4C27H35 (1)
Stoich.:	ABC2D4E27F35 (1)
Weight, g/mol:	428.107375
ΔH_f, kcal/mol:	0.97
Dipole, Da:	3.91
IP(EA), eV:	-8.66(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCCC)OC

DOS

IR

Vibrations