Geometry & MOs

Info

ID:	192100
PubChem CID:	78228567
Reduced:	SCl2N6H16C18 (1)
Stoich.:	AB2C6D16E18 (1)
Weight, g/mol:	275.036462
ΔH_f, kcal/mol:	148.12
Dipole, Da:	5.71
IP(EA), eV:	-8.73(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

C1C(NNC1C2=NNC(=S)N2N=CC3=C(C(=CC=C3)Cl)Cl)C4=CC=CC=C4

DOS

IR

Vibrations