Geometry & MOs

Info

ID:	160456
PubChem CID:	57309804
Reduced:	SN3O7C39H45 (1)
Stoich.:	AB3C7D39E45 (1)
Weight, g/mol:	319.9457
ΔH_f, kcal/mol:	-143.96
Dipole, Da:	6.38
IP(EA), eV:	-9.02(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-amino-6-(2,3,5-trichlorophenyl)-1,2,4-triazin-3-yl]methanethiol

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)O)C2=C(C=C(C=C2)OCC(=O)O)CON3C4=CC=CC=C4[N+](=[N-])C5=CC=CC=C53

DOS

IR

Vibrations