Geometry & MOs

Info

ID:	151640
PubChem CID:	56242174
Reduced:	OF4N5H21C22 (1)
Stoich.:	AB4C5D21E22 (1)
Weight, g/mol:	476.194772
ΔH_f, kcal/mol:	-136.3
Dipole, Da:	2.88
IP(EA), eV:	-8.86(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CN(CC2=CC=CC=C21)CCCNC(=O)C3=C(N(N=N3)C4=CC=C(C=C4)F)C(F)(F)F

DOS

IR

Vibrations