Geometry & MOs

Info

ID:	135671
PubChem CID:	51913009
Reduced:	OSN6C20H26 (1)
Stoich.:	ABC6D20E26 (1)
Weight, g/mol:	395.177982
ΔH_f, kcal/mol:	52.06
Dipole, Da:	9.56
IP(EA), eV:	-9.25(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N(CCC#N)C1=CC=CC=C1)SC2=NN=C(N2N)C3CCCCC3

DOS

IR

Vibrations