Geometry & MOs

Info

ID:	195997
PubChem CID:	78762798
Reduced:	OSN5H19C21 (1)
Stoich.:	ABC5D19E21 (1)
Weight, g/mol:	386.177647
ΔH_f, kcal/mol:	89.23
Dipole, Da:	4.56
IP(EA), eV:	-8.44(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=CC=CC=C2C=C1)SC3=NN=C(N3N)C4=CC=CC=C4

DOS

IR

Vibrations