Geometry & MOs

Info

ID:	132420
PubChem CID:	51360921
Reduced:	O2N5C23H25 (1)
Stoich.:	A2B5C23D25 (1)
Weight, g/mol:	401.221561
ΔH_f, kcal/mol:	25.26
Dipole, Da:	6.81
IP(EA), eV:	-8.79(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one

Drug info:

PubChemData

Smile

C1COCCN1C2=CC3=C(C=C2)N4C(=CN=N4)CN(C3)C(=O)CCC5=CC=CC=C5

DOS

IR

Vibrations