Geometry & MOs

Info

ID:	155280
PubChem CID:	56352864
Reduced:	S2O3N4C20H22 (1)
Stoich.:	A2B3C4D20E22 (1)
Weight, g/mol:	434.123504
ΔH_f, kcal/mol:	-42.67
Dipole, Da:	1.0
IP(EA), eV:	-8.77(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-naphthalen-1-ylpyrrolidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N2C(=NNC2=S)C3=CC=CS3

DOS

IR

Vibrations