Geometry & MOs

Info

ID:	29965
PubChem CID:	838599
Reduced:	SN2O4C17H20 (1)
Stoich.:	AB2C4D17E20 (1)
Weight, g/mol:	296.04986
ΔH_f, kcal/mol:	-112.84
Dipole, Da:	7.14
IP(EA), eV:	-8.85(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)/C=C/2\C(=O)N(C(=S)N2)C[C@H]3CCCO3)OC

DOS

IR

Vibrations