Geometry & MOs

Info

ID:	399244
PubChem CID:	135039102
Reduced:	O6C13H14 (1)
Stoich.:	A6B13C14 (1)
Weight, g/mol:	204.113687
ΔH_f, kcal/mol:	-202.61
Dipole, Da:	4.15
IP(EA), eV:	-9.65(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-phenylmethanol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC2=C([C@H](OC2=O)[C@H](CO)O)O

DOS

IR

Vibrations