Geometry & MOs

Info

ID:	86480
PubChem CID:	49886033
Reduced:	OS2N4C23H28 (1)
Stoich.:	AB2C4D23E28 (1)
Weight, g/mol:	480.126538
ΔH_f, kcal/mol:	19.38
Dipole, Da:	4.66
IP(EA), eV:	-8.44(-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-[2-(trifluoromethyl)phenyl]butanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=C(C=C1)C)C)SC2=NN=C(N2CC)CSC3=CC=CC=C3

DOS

IR

Vibrations