Geometry & MOs

Info

ID:	69064
PubChem CID:	46517340
Reduced:	SN2O5C22H34 (1)
Stoich.:	AB2C5D22E34 (1)
Weight, g/mol:	482.198777
ΔH_f, kcal/mol:	-235.95
Dipole, Da:	8.38
IP(EA), eV:	-9.3(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCCC2C(=O)OCC(=O)N(C(C)C)C(C)C)C

DOS

IR

Vibrations