Geometry & MOs

Info

ID:	56234
PubChem CID:	17422736
Reduced:	ClON3H18C19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	353.131031
ΔH_f, kcal/mol:	25.86
Dipole, Da:	2.16
IP(EA), eV:	-9.32(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitrile

Drug info:

PubChemData

Smile

CC1=C(C=NN1C2=CC=CC=C2)C(=O)NCCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations