Geometry & MOs

Info

ID:	308433
PubChem CID:	125327902
Reduced:	SO3N5H25C27 (1)
Stoich.:	AB3C5D25E27 (1)
Weight, g/mol:	482.092787
ΔH_f, kcal/mol:	12.4
Dipole, Da:	4.41
IP(EA), eV:	-8.82(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-5H-pyrimidin-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CCSC1=NC(=O)[C@@H]2[C@H](C(=C(NC2=N1)C)C(=O)OC)C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations