Geometry & MOs

Info

ID:	36686
PubChem CID:	8011074
Reduced:	SN3O3H17C21 (1)
Stoich.:	AB3C3D17E21 (1)
Weight, g/mol:	307.089167
ΔH_f, kcal/mol:	14.84
Dipole, Da:	3.48
IP(EA), eV:	-9.42(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CSC(=N1)[C@@H](C#N)C(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4CC4

DOS

IR

Vibrations