Geometry & MOs

Info

ID:	446263
PubChem CID:	135273630
Reduced:	N3C20H21 (1)
Stoich.:	A3B20C21 (1)
Weight, g/mol:	499.103828
ΔH_f, kcal/mol:	98.61
Dipole, Da:	4.05
IP(EA), eV:	-8.68(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazol-3-yl]pyridin-3-yl]pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C3C4C3CN(C4)CC5=CC=CC=C5)NN=C2

DOS

IR

Vibrations