Geometry & MOs

Info

ID:	314168
PubChem CID:	126620776
Reduced:	NH37C56 (1)
Stoich.:	AB37C56 (1)
Weight, g/mol:	269.047027
ΔH_f, kcal/mol:	234.15
Dipole, Da:	3.28
IP(EA), eV:	-8.17(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-(2,2-dihydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzene-1,3-diol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC4=C(C=C3)N(C=C4C5=CC=C(C=C5)C6=CC=CC=C6)C7=CC=C(C8=CC=CC=C87)C9=CC1=CC=CC=C1C1=CC=CC=C19

DOS

IR

Vibrations