Geometry & MOs

Info

ID:	56173
PubChem CID:	17422344
Reduced:	OCl2N5H17C18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	427.165366
ΔH_f, kcal/mol:	24.58
Dipole, Da:	5.12
IP(EA), eV:	-8.85(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

Drug info:

PubChemData

Smile

CN(CC1=NC2=CC=CC=C2C(=N1)N)CC(=O)NC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations