Geometry & MOs

Info

ID:	396883
PubChem CID:	135029386
Reduced:	O2N5C17H17 (1)
Stoich.:	A2B5C17D17 (1)
Weight, g/mol:	309.122575
ΔH_f, kcal/mol:	23.24
Dipole, Da:	5.52
IP(EA), eV:	-9.62(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-methyl-6-phenyl-2-(1,2,4-triazol-1-yl)pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(N=C1C2=CC=C(C=C2)C)N3C=NC=N3)C

DOS

IR

Vibrations