Geometry & MOs

Info

ID:	141601
PubChem CID:	52900651
Reduced:	O2N6C17H27 (1)
Stoich.:	A2B6C17D27 (1)
Weight, g/mol:	304.010949
ΔH_f, kcal/mol:	-29.22
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753104
Charge, e:	0

Chem-info

IUPAC name:

3-[chloro(difluoro)methyl]-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CC(C)NC(=O)NC1=CC2=C(C=C1)N(C=N2)CC(=O)NCC[NH+](C)C

DOS

IR

Vibrations