Geometry & MOs

Info

ID:	172816
PubChem CID:	75556729
Reduced:	SN2O3H16C18 (1)
Stoich.:	AB2C3D16E18 (1)
Weight, g/mol:	348.107854
ΔH_f, kcal/mol:	-36.83
Dipole, Da:	4.56
IP(EA), eV:	-8.3(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-thiophen-2-ylprop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C=C2C(=O)N3C(S2)NC4=CC=CC=C43)OC

DOS

IR

Vibrations