Geometry & MOs

Info

ID:	397023
PubChem CID:	135029615
Reduced:	O4C19H28 (1)
Stoich.:	A4B19C28 (1)
Weight, g/mol:	258.068766
ΔH_f, kcal/mol:	-161.49
Dipole, Da:	4.57
IP(EA), eV:	-8.65(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-3-(3-phenylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COCCCCC/C=C/CCC(=O)OC

DOS

IR

Vibrations