Geometry & MOs

Info

ID:	184059
PubChem CID:	77105003
Reduced:	ClSO2F3N5H13C17 (1)
Stoich.:	ABC2D3E5F13G17 (1)
Weight, g/mol:	392.001386
ΔH_f, kcal/mol:	-140.08
Dipole, Da:	8.14
IP(EA), eV:	-8.84(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfinylbenzonitrile

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)SC2=C(C=C(C=C2Cl)NC3=NNC(=N3)N)C(F)(F)F

DOS

IR

Vibrations