Geometry & MOs

Info

ID:	200833
PubChem CID:	79450406
Reduced:	ClNO2C16H18 (1)
Stoich.:	ABC2D16E18 (1)
Weight, g/mol:	213.147727
ΔH_f, kcal/mol:	-54.37
Dipole, Da:	5.27
IP(EA), eV:	-9.66(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propane-1,3-diol

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(CC2=C(C=NC=C2)Cl)(CO)CO

DOS

IR

Vibrations