Geometry & MOs

Info

ID:	126534
PubChem CID:	50967361
Reduced:	O2N3C22H25 (1)
Stoich.:	A2B3C22D25 (1)
Weight, g/mol:	372.227374
ΔH_f, kcal/mol:	-7.56
Dipole, Da:	3.11
IP(EA), eV:	-8.73(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-ethyl-3-[1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC(=CC=C2)OCCO)C3=NC=CC4=CC=CC=C43

DOS

IR

Vibrations