Geometry & MOs

Info

ID:	289741
PubChem CID:	104371929
Reduced:	ClN2O2C13H13 (1)
Stoich.:	AB2C2D13E13 (1)
Weight, g/mol:	283.083602
ΔH_f, kcal/mol:	-67.25
Dipole, Da:	2.28
IP(EA), eV:	-9.55(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yl-1H-pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCCC1=CC=CC=C1N2C(=O)C=C(NC2=O)Cl

DOS

IR

Vibrations