Geometry & MOs

Info

ID:	28808
PubChem CID:	829757
Reduced:	NCl2O2C17H19 (1)
Stoich.:	AB2C2D17E19 (1)
Weight, g/mol:	310.088832
ΔH_f, kcal/mol:	-92.06
Dipole, Da:	3.26
IP(EA), eV:	-9.12(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@](C1(C)C)(CC2=O)C(=O)NC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations