Geometry & MOs

Info

ID:	438225
PubChem CID:	135227919
Reduced:	FO2N5C29H36 (1)
Stoich.:	AB2C5D29E36 (1)
Weight, g/mol:	388.181173
ΔH_f, kcal/mol:	56.02
Dipole, Da:	3.97
IP(EA), eV:	-9.08(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(=C/C(=C\C=C/C)/C(/C(=C(\CF)/C=C\C=C)/C)NC1=C(C=CC(=C1)C2=C(N=NN2C)C)[N+](=O)[O-])C

DOS

IR

Vibrations