Geometry & MOs

Info

ID:	301455
PubChem CID:	123080840
Reduced:	ClSO2N4C28H29 (1)
Stoich.:	ABC2D4E28F29 (1)
Weight, g/mol:	476.107375
ΔH_f, kcal/mol:	53.13
Dipole, Da:	3.7
IP(EA), eV:	-8.51(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=CC(=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4)OC

DOS

IR

Vibrations