Geometry & MOs

Info

ID:	141203
PubChem CID:	52837249
Reduced:	SO2N5C16H19 (1)
Stoich.:	AB2C5D16E19 (1)
Weight, g/mol:	414.208947
ΔH_f, kcal/mol:	-4.29
Dipole, Da:	8.47
IP(EA), eV:	-8.74(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1CC1C2=NN=C(N2C3=CC=CC=C3)SCCCC(=O)NC(=O)N

DOS

IR

Vibrations