Geometry & MOs

Info

ID:	312933
PubChem CID:	126610152
Reduced:	ClOSN5C9H10 (1)
Stoich.:	ABCD5E9F10 (1)
Weight, g/mol:	302.044917
ΔH_f, kcal/mol:	45.73
Dipole, Da:	10.48
IP(EA), eV:	-8.7(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[6-(trifluoromethyl)pyridin-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=NN(C=C2Cl)C

DOS

IR

Vibrations