Geometry & MOs

Info

ID:	195898
PubChem CID:	78745793
Reduced:	ClSN3O4H12C13 (1)
Stoich.:	ABC3D4E12F13 (1)
Weight, g/mol:	408.138675
ΔH_f, kcal/mol:	-62.21
Dipole, Da:	3.15
IP(EA), eV:	-9.23(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide

Drug info:

PubChemData

Smile

CC1=C(C(NC(=S)N1)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(=O)OC

DOS

IR

Vibrations