Geometry & MOs

Info

ID:	56538
PubChem CID:	17436172
Reduced:	ClSO2N3H18C19 (1)
Stoich.:	ABC2D3E18F19 (1)
Weight, g/mol:	399.140533
ΔH_f, kcal/mol:	-14.79
Dipole, Da:	5.66
IP(EA), eV:	-9.05(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)C2=NN=C(O2)SC(C)C(=O)NC3=CC(=CC=C3)Cl)C

DOS

IR

Vibrations