Geometry & MOs

Info

ID:	352489
PubChem CID:	127283577
Reduced:	ClON6C19H21 (1)
Stoich.:	ABC6D19E21 (1)
Weight, g/mol:	342.151433
ΔH_f, kcal/mol:	53.5
Dipole, Da:	6.08
IP(EA), eV:	-9.16(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=C(C=C2)C(=O)N3CCCC(C3)N4C=NC=N4)C)Cl

DOS

IR

Vibrations