Geometry & MOs

Info

ID:	312995
PubChem CID:	126610667
Reduced:	OSN3C14H17 (1)
Stoich.:	ABC3D14E17 (1)
Weight, g/mol:	293.083413
ΔH_f, kcal/mol:	26.67
Dipole, Da:	5.67
IP(EA), eV:	-8.88(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN=C(N2C)SC(C)C(=C)O

DOS

IR

Vibrations