Geometry & MOs

Info

ID:	56069
PubChem CID:	17404171
Reduced:	SN2O2C14H16 (1)
Stoich.:	AB2C2D14E16 (1)
Weight, g/mol:	362.157661
ΔH_f, kcal/mol:	-39.8
Dipole, Da:	4.49
IP(EA), eV:	-8.89(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

COCCNC(=O)CSC1=NC2=CC=CC=C2C=C1

DOS

IR

Vibrations