Geometry & MOs

Info

ID:	229423
PubChem CID:	87567610
Reduced:	NOH4C5 (4)
Stoich.:	ABC4D5 (4)
Weight, g/mol:	438.118475
ΔH_f, kcal/mol:	-6.13
Dipole, Da:	6.49
IP(EA), eV:	-8.65(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1CN2C3=C(C=C(C=C3)C4=N/C(=C\5/C(=O)C=CC=N5)/ON4)C=C2[C@@H]1CC(=O)O

DOS

IR

Vibrations