Geometry & MOs

Info

ID:	55632
PubChem CID:	17395698
Reduced:	NO6C16H17 (1)
Stoich.:	AB6C16D17 (1)
Weight, g/mol:	303.140533
ΔH_f, kcal/mol:	-210.84
Dipole, Da:	2.5
IP(EA), eV:	-9.54(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C(=O)OCC(=O)C2=C(C(=C(N2)C)C(=O)OC)C

DOS

IR

Vibrations