Geometry & MOs

Info

ID:	307409
PubChem CID:	125299828
Reduced:	S2O4N5C19H21 (1)
Stoich.:	A2B4C5D19E21 (1)
Weight, g/mol:	425.071324
ΔH_f, kcal/mol:	-26.05
Dipole, Da:	9.14
IP(EA), eV:	-9.02(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC[C@@H]2N=NC(=S)N2C3=CC=C(C=C3)OC

DOS

IR

Vibrations