Geometry & MOs

Info

ID:	151641
PubChem CID:	56242184
Reduced:	OF4N6C23H24 (1)
Stoich.:	AB4C6D23E24 (1)
Weight, g/mol:	421.062044
ΔH_f, kcal/mol:	-124.52
Dipole, Da:	4.36
IP(EA), eV:	-8.84(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzothiazol-2-ylmethyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN1CCNC(=O)C2=C(N(N=N2)C3=CC=C(C=C3)F)C(F)(F)F)CC4=CC=CC=C4

DOS

IR

Vibrations