Geometry & MOs

Info

ID:	438242
PubChem CID:	135227936
Reduced:	FN6H23C25 (1)
Stoich.:	AB6C23D25 (1)
Weight, g/mol:	402.196823
ΔH_f, kcal/mol:	104.24
Dipole, Da:	5.86
IP(EA), eV:	-8.3(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-ethyl-5-methyltriazol-4-yl)-2-N-[(3-fluoropyridin-2-yl)-phenylmethyl]benzene-1,2-diamine

Drug info:

PubChemData

Smile

CCN1C(=C(N=N1)C2=CC3=C(C=C2)N=C(N3C(C4=CC=CC=C4)C5=C(C=CC=N5)F)C)C

DOS

IR

Vibrations