Geometry & MOs

Info

ID:	429826
PubChem CID:	135169879
Reduced:	ClF3N7H25C26 (1)
Stoich.:	AB3C7D25E26 (1)
Weight, g/mol:	218.055223
ΔH_f, kcal/mol:	20.52
Dipole, Da:	5.16
IP(EA), eV:	-8.78(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,5-dihydrotriazol-2-yl)-5-nitropyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCC1=NC2=CC=CC=C2C(=C1)N=C(/C(=C\N)/C(=C)N/C(=C/C)/C=C(\C(=C)N3N=CC=N3)/Cl)C(F)(F)F

DOS

IR

Vibrations