Geometry & MOs

Info

ID:	183085
PubChem CID:	76976789
Reduced:	N3O4C14H15 (1)
Stoich.:	A3B4C14D15 (1)
Weight, g/mol:	257.007054
ΔH_f, kcal/mol:	-39.18
Dipole, Da:	1.9
IP(EA), eV:	-9.91(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(difluoromethoxy)phenyl]-5-sulfanylidene-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C1CNC(=O)CN(C1)C(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations