Geometry & MOs

Info

ID:	55754
PubChem CID:	17396432
Reduced:	ClN2O3H17C20 (1)
Stoich.:	AB2C3D17E20 (1)
Weight, g/mol:	277.124883
ΔH_f, kcal/mol:	-45.97
Dipole, Da:	2.66
IP(EA), eV:	-9.48(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

Drug info:

PubChemData

Smile

CN(C1=CC=CC=C1C(=O)NCC2=CC=CO2)C(=O)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations