Geometry & MOs

Info

ID:	184058
PubChem CID:	77105002
Reduced:	ClOSF3N5H13C16 (1)
Stoich.:	ABCD3E5F13G16 (1)
Weight, g/mol:	443.043058
ΔH_f, kcal/mol:	-96.48
Dipole, Da:	7.21
IP(EA), eV:	-8.45(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]sulfanylbenzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)SC2=C(C=C(C=C2Cl)NC3=NNC(=N3)N)C(F)(F)F

DOS

IR

Vibrations