Geometry & MOs

Info

ID:	307826
PubChem CID:	125309636
Reduced:	N2O5C17H30 (1)
Stoich.:	A2B5C17D30 (1)
Weight, g/mol:	443.061902
ΔH_f, kcal/mol:	-188.2
Dipole, Da:	3.3
IP(EA), eV:	-9.53(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-5H-pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCC[C@H](COO)N[C@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O

DOS

IR

Vibrations