Geometry & MOs

Info

ID:	56073
PubChem CID:	17404226
Reduced:	BrSO2N5H8C13 (1)
Stoich.:	ABC2D5E8F13 (1)
Weight, g/mol:	274.088832
ΔH_f, kcal/mol:	102.1
Dipole, Da:	4.11
IP(EA), eV:	-8.99(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

Drug info:

PubChemData

Smile

C1=CC2=NN=C(N2C=C1)SCC3=NN=C(O3)C4=CC=C(O4)Br

DOS

IR

Vibrations