Geometry & MOs

Info

ID:	167035
PubChem CID:	74770017
Reduced:	O3N6C17H20 (1)
Stoich.:	A3B6C17D20 (1)
Weight, g/mol:	432.057838
ΔH_f, kcal/mol:	-30.46
Dipole, Da:	5.57
IP(EA), eV:	-9.07(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Drug info:

PubChemData

Smile

CCCN1C2C(N(C(=O)NC2=O)C)N3C1=NN=C3C4=CC=C(C=C4)OC

DOS

IR

Vibrations