Geometry & MOs

Info

ID:	126298
PubChem CID:	50959059
Reduced:	ClON6H17C19 (1)
Stoich.:	ABC6D17E19 (1)
Weight, g/mol:	372.227374
ΔH_f, kcal/mol:	95.41
Dipole, Da:	4.24
IP(EA), eV:	-8.72(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(N(C=N2)CCCC3=NNN=N3)C4=CC(=C(C=C4)O)Cl

DOS

IR

Vibrations