Geometry & MOs

Info

ID:	252941
PubChem CID:	103115039
Reduced:	O3N5C13H13 (1)
Stoich.:	A3B5C13D13 (1)
Weight, g/mol:	309.088019
ΔH_f, kcal/mol:	18.98
Dipole, Da:	7.9
IP(EA), eV:	-9.58(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(2-chlorophenyl)methyl]-1-(3-hydroxybutyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNC(=O)C2=NN=C(C=C2)N

DOS

IR

Vibrations