Geometry & MOs

Info

ID:	86103
PubChem CID:	49881856
Reduced:	OS2N4C25H30 (1)
Stoich.:	AB2C4D25E30 (1)
Weight, g/mol:	416.114082
ΔH_f, kcal/mol:	42.15
Dipole, Da:	7.79
IP(EA), eV:	-8.93(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C(C(=CC=C1)CC)NC(=O)CSC2=NN=C(N2CC=C)CSC3=CC=C(C=C3)C

DOS

IR

Vibrations