Geometry & MOs

Info

ID:	56001
PubChem CID:	17398299
Reduced:	BrOSN3C13H14 (1)
Stoich.:	ABCD3E13F14 (1)
Weight, g/mol:	362.082445
ΔH_f, kcal/mol:	5.3
Dipole, Da:	1.08
IP(EA), eV:	-9.01(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)N)SC1=NC=C(N1C)C2=CC=C(C=C2)Br

DOS

IR

Vibrations