Geometry & MOs

Info

ID:	133205
PubChem CID:	51493295
Reduced:	OSN5C22H31 (1)
Stoich.:	ABC5D22E31 (1)
Weight, g/mol:	414.232757
ΔH_f, kcal/mol:	1.23
Dipole, Da:	5.69
IP(EA), eV:	-9.13(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-cyclohexyl-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1CCCCC1)SC2=NN=C(N2C3=CC=CC=C3)CN4CCCC4

DOS

IR

Vibrations