Geometry & MOs

Info

ID:	36233
PubChem CID:	7982250
Reduced:	ClOSN4C13H13 (1)
Stoich.:	ABCD4E13F13 (1)
Weight, g/mol:	395.030682
ΔH_f, kcal/mol:	46.76
Dipole, Da:	6.27
IP(EA), eV:	-8.65(-1.03)
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]-1-(2,5-difluorophenyl)ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C2=NC(=NN2)SCCCC#N

DOS

IR

Vibrations