Geometry & MOs

Info

ID:	308256
PubChem CID:	125324893
Reduced:	S3N8O8H18C20 (1)
Stoich.:	A3B8C8D18E20 (1)
Weight, g/mol:	238.96942
ΔH_f, kcal/mol:	-94.3
Dipole, Da:	3.84
IP(EA), eV:	-9.23(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-bromophenyl)-3H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)/C=C/S[C@H]4N=NC(=O)C(=O)N4CC=O)C(=O)O

DOS

IR

Vibrations