Geometry & MOs

Info

ID:	197801
PubChem CID:	78998750
Reduced:	ClO2N3C13H20 (1)
Stoich.:	AB2C3D13E20 (1)
Weight, g/mol:	252.060703
ΔH_f, kcal/mol:	-2.76
Dipole, Da:	1.02
IP(EA), eV:	-8.69(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CN(C)CCCCNCC1=C(C=CC(=C1)Cl)[N+](=O)[O-]

DOS

IR

Vibrations