Geometry & MOs

Info

ID:	28603
PubChem CID:	828556
Reduced:	ClN2O2C16H17 (1)
Stoich.:	AB2C2D16E17 (1)
Weight, g/mol:	261.093583
ΔH_f, kcal/mol:	-27.92
Dipole, Da:	4.92
IP(EA), eV:	-8.95(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)C3=CC=CO3

DOS

IR

Vibrations