Geometry & MOs

Info

ID:	308511
PubChem CID:	125333304
Reduced:	O3N4C24H24 (1)
Stoich.:	A3B4C24D24 (1)
Weight, g/mol:	405.94593
ΔH_f, kcal/mol:	-1.44
Dipole, Da:	7.33
IP(EA), eV:	-8.26(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(5-bromothiophen-2-yl)-N-[(3S)-3-(trifluoromethyl)-3H-1,2,4-triazol-5-yl]-4H-pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(C=NN2)C(=O)N[C@H]3CCCC4=C5C=C(C=CC5=N[C@@H]34)OC

DOS

IR

Vibrations