Geometry & MOs

Info

ID:	126763
PubChem CID:	50977403
Reduced:	N3O3C17H25 (1)
Stoich.:	A3B3C17D25 (1)
Weight, g/mol:	272.088495
ΔH_f, kcal/mol:	-115.58
Dipole, Da:	0.37
IP(EA), eV:	-9.14(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-aminoethyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@@]2(CN1)C(=O)NC(CO)CO)CC3=CC=CC=C3

DOS

IR

Vibrations