Geometry & MOs

Info

ID:	126264
PubChem CID:	50957980
Reduced:	O2N7C15H15 (1)
Stoich.:	A2B7C15D15 (1)
Weight, g/mol:	234.111676
ΔH_f, kcal/mol:	106.92
Dipole, Da:	5.94
IP(EA), eV:	-9.1(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(aminomethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=NN1C2=CC3=C(C=C2)OCO3)C4CC4)N5C=NN=N5

DOS

IR

Vibrations