Geometry & MOs

Info

ID:	312991
PubChem CID:	126610654
Reduced:	SN3O4C14H17 (1)
Stoich.:	AB3C4D14E17 (1)
Weight, g/mol:	277.052112
ΔH_f, kcal/mol:	-78.13
Dipole, Da:	4.27
IP(EA), eV:	-8.68(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=C(C(=C(C=C2)OC)OC)OC

DOS

IR

Vibrations