Geometry & MOs

Info

ID:	436207
PubChem CID:	135195069
Reduced:	OC11H15 (2)
Stoich.:	AB11C15 (2)
Weight, g/mol:	413.146345
ΔH_f, kcal/mol:	-78.75
Dipole, Da:	1.33
IP(EA), eV:	-8.94(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-N-prop-2-ynyl-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCCC=C)O

DOS

IR

Vibrations