Geometry & MOs

Info

ID:	252681
PubChem CID:	103113209
Reduced:	BrO2N4C14H17 (1)
Stoich.:	AB2C4D14E17 (1)
Weight, g/mol:	261.086189
ΔH_f, kcal/mol:	-14.41
Dipole, Da:	2.76
IP(EA), eV:	-10.27(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-methyl-3-nitrophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=NN1CC2=NC=C(C=C2)Br)C(=O)OCC(C)C

DOS

IR

Vibrations