Geometry & MOs

Info

ID:	449281
PubChem CID:	135297350
Reduced:	FON2C14H16 (2)
Stoich.:	ABC2D14E16 (2)
Weight, g/mol:	185.116427
ΔH_f, kcal/mol:	-107.34
Dipole, Da:	2.64
IP(EA), eV:	-9.41(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethane-1,2-diol

Drug info:

PubChemData

Smile

CCC1CC([C@@](C2=NN=C(C=C12)C3=C(C=CC=C3F)F)(C)C4=CC=CC(=N4)C(=O)N(C)CCO)(C)C

DOS

IR

Vibrations