Geometry & MOs

Info

ID:	333066
PubChem CID:	127251490
Reduced:	O2N5C25H31 (1)
Stoich.:	A2B5C25D31 (1)
Weight, g/mol:	437.222703
ΔH_f, kcal/mol:	-23.14
Dipole, Da:	4.73
IP(EA), eV:	-9.26(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[4-[(4-fluorophenyl)methyl]-6-methylpyridin-2-yl]morpholin-4-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC2=CC(=NC(=C2)C)C3CN(CCO3)C(=O)CCN4C(=NC(=N4)C)C

DOS

IR

Vibrations