Geometry & MOs

Info

ID:	361603
PubChem CID:	127303869
Reduced:	ON7C21H27 (1)
Stoich.:	AB7C21D27 (1)
Weight, g/mol:	391.204196
ΔH_f, kcal/mol:	72.68
Dipole, Da:	6.61
IP(EA), eV:	-9.42(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC(C)CN1C2=NC=C(C=C2C=N1)C(=O)N3CCCC(C3)C4=NN=CN4C5CC5

DOS

IR

Vibrations