Geometry & MOs

Info

ID:	344090
PubChem CID:	127267266
Reduced:	FON2C8H10 (2)
Stoich.:	ABC2D8E10 (2)
Weight, g/mol:	347.170588
ΔH_f, kcal/mol:	-125.44
Dipole, Da:	7.84
IP(EA), eV:	-8.83(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[3-methyl-1-(pyrimidin-4-ylcarbamoylamino)butyl]-1H-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

CC1CN(CC(N1CC#N)C)C(=O)NC2=CC(=C(C=C2OC)F)F

DOS

IR

Vibrations