Geometry & MOs

Info

ID:	140362
PubChem CID:	52686882
Reduced:	FOSN4C20H21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	380.167083
ΔH_f, kcal/mol:	2.76
Dipole, Da:	6.06
IP(EA), eV:	-9.36(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)N2C=NN=C2SCC(=O)N(C)CC3=CC=C(C=C3)F

DOS

IR

Vibrations