Geometry & MOs

Info

ID:	419210
PubChem CID:	135107747
Reduced:	SO2N4C20H20 (1)
Stoich.:	AB2C4D20E20 (1)
Weight, g/mol:	356.196074
ΔH_f, kcal/mol:	9.54
Dipole, Da:	7.54
IP(EA), eV:	-9.28(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C(=O)C3=CC=CC=C3C4=NC=NN4)C5=C1C=CS5

DOS

IR

Vibrations