Geometry & MOs

Info

ID:	126817
PubChem CID:	50980064
Reduced:	O2S2N3C15H17 (1)
Stoich.:	A2B2C3D15E17 (1)
Weight, g/mol:	372.234768
ΔH_f, kcal/mol:	-21.79
Dipole, Da:	5.65
IP(EA), eV:	-8.71(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-tert-butylphenyl)methyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine

Drug info:

PubChemData

Smile

C1CC(OC1)C2=CC=C(S2)C(=O)NCC3=CN4CCSC4=N3

DOS

IR

Vibrations