Geometry & MOs

Info

ID:	396882
PubChem CID:	135029385
Reduced:	ClO2N5H16C20 (1)
Stoich.:	AB2C5D16E20 (1)
Weight, g/mol:	323.138225
ΔH_f, kcal/mol:	49.29
Dipole, Da:	4.22
IP(EA), eV:	-9.57(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-methyl-6-(4-methylphenyl)-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)Cl)N3C4=CC=CC=C4N=N3)C

DOS

IR

Vibrations