Geometry & MOs

Info

ID:	212347
PubChem CID:	81060235
Reduced:	ClSN3C14H14 (1)
Stoich.:	ABC3D14E14 (1)
Weight, g/mol:	286.117824
ΔH_f, kcal/mol:	37.95
Dipole, Da:	4.02
IP(EA), eV:	-8.78(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(3-cyano-2,6-dimethylpyridin-4-yl)amino]ethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=N1)C)C(=S)N)NC2=CC=C(C=C2)Cl

DOS

IR

Vibrations