Geometry & MOs

Info

ID:	332077
PubChem CID:	127250363
Reduced:	O3N5C22H25 (1)
Stoich.:	A3B5C22D25 (1)
Weight, g/mol:	411.146203
ΔH_f, kcal/mol:	-31.63
Dipole, Da:	2.21
IP(EA), eV:	-9.06(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[5-(3-chlorophenyl)pyridin-2-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1=NN(C(=N1)C)CC(=O)N2CCOC(C2)C3=NC=C(C=C3)C4=CC(=CC=C4)OC

DOS

IR

Vibrations