Geometry & MOs

Info

ID:	133931
PubChem CID:	51615748
Reduced:	OS2N5C22H31 (1)
Stoich.:	AB2C5D22E31 (1)
Weight, g/mol:	445.197003
ΔH_f, kcal/mol:	13.3
Dipole, Da:	3.26
IP(EA), eV:	-8.88(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@](C)(C#N)C(C)C)SC1=NN=C(N1C2CCCCC2)CC3=CC=CS3

DOS

IR

Vibrations