Geometry & MOs

Info

ID:	257388
PubChem CID:	103145706
Reduced:	O3N4C14H14 (1)
Stoich.:	A3B4C14D14 (1)
Weight, g/mol:	276.12224
ΔH_f, kcal/mol:	-11.29
Dipole, Da:	7.36
IP(EA), eV:	-9.45(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-1-ol

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations