Geometry & MOs

Info

ID:	56175
PubChem CID:	17422346
Reduced:	OSN3H13C14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	441.183461
ΔH_f, kcal/mol:	42.52
Dipole, Da:	4.71
IP(EA), eV:	-8.33(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-cyanocyclopentyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC2=NC=NC3=C2SC=C3

DOS

IR

Vibrations