Geometry & MOs

Info

ID:	429599
PubChem CID:	135169648
Reduced:	ClN2C11H13 (1)
Stoich.:	AB2C11D13 (1)
Weight, g/mol:	495.060439
ΔH_f, kcal/mol:	40.54
Dipole, Da:	3.41
IP(EA), eV:	-8.92(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C/C=C\CC(=C)C1=C(C=C(C=N1)N)Cl

DOS

IR

Vibrations