Geometry & MOs

Info

ID:	429818
PubChem CID:	135169871
Reduced:	PSF2N8C23H23 (1)
Stoich.:	ABC2D8E23F23 (1)
Weight, g/mol:	187.085795
ΔH_f, kcal/mol:	128.11
Dipole, Da:	6.67
IP(EA), eV:	-8.48(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-2-(1,5-dihydrotriazol-2-yl)benzonitrile

Drug info:

PubChemData

Smile

CC(C)C1=C2C(=C3CN1C(C(=N3)/C(=C\N)/C(=C)NC4=CC(=C(N=C4)N5N=CC=N5)P)(F)F)C=CS2

DOS

IR

Vibrations