Geometry & MOs

Info

ID:	178661
PubChem CID:	76364006
Reduced:	O2F3N4C23H29 (1)
Stoich.:	A2B3C4D23E29 (1)
Weight, g/mol:	447.139882
ΔH_f, kcal/mol:	-183.81
Dipole, Da:	4.97
IP(EA), eV:	-8.88(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1OC(F)F)N(C)CCCC2CC(NN2)C3=CC=C(C=C3)F

DOS

IR

Vibrations