Geometry & MOs

Info

ID:	203352
PubChem CID:	79818130
Reduced:	SN5C13H13 (1)
Stoich.:	AB5C13D13 (1)
Weight, g/mol:	279.07318
ΔH_f, kcal/mol:	93.38
Dipole, Da:	3.37
IP(EA), eV:	-8.51(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-(trifluoromethyl)aniline

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=C(S2)N)C3=NN=C4N3C=NC=C4

DOS

IR

Vibrations