Geometry & MOs

Info

ID:	86067
PubChem CID:	49881573
Reduced:	O2S2N3C20H21 (1)
Stoich.:	A2B2C3D20E21 (1)
Weight, g/mol:	557.158903
ΔH_f, kcal/mol:	-1.08
Dipole, Da:	9.06
IP(EA), eV:	-8.87(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC(=CC=C2)C(=O)O)CSC3=CC=C(C=C3)C

DOS

IR

Vibrations