Geometry & MOs

Info

ID:	36651
PubChem CID:	8010317
Reduced:	NO6C20H21 (1)
Stoich.:	AB6C20D21 (1)
Weight, g/mol:	355.146681
ΔH_f, kcal/mol:	-185.56
Dipole, Da:	2.38
IP(EA), eV:	-9.05(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C=O)OCC(=O)NCC2=CC=C(C=C2)C(=O)OC

DOS

IR

Vibrations