Geometry & MOs

Info

ID:	30001
PubChem CID:	838832
Reduced:	OSN2H14C15 (1)
Stoich.:	ABC2D14E15 (1)
Weight, g/mol:	341.083413
ΔH_f, kcal/mol:	44.39
Dipole, Da:	2.86
IP(EA), eV:	-8.5(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dihydroxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2NN=C(S2)C3=CC=CC=C3

DOS

IR

Vibrations