Geometry & MOs

Info

ID:	285155
PubChem CID:	104098401
Reduced:	N2O2S2C13H14 (1)
Stoich.:	A2B2C2D13E14 (1)
Weight, g/mol:	301.063346
ΔH_f, kcal/mol:	38.96
Dipole, Da:	5.37
IP(EA), eV:	-8.67(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-nitrothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline

Drug info:

PubChemData

Smile

CCSC1=CC=CC=C1NCC2=CC=C(S2)[N+](=O)[O-]

DOS

IR

Vibrations