Geometry & MOs

Info

ID:	73066
PubChem CID:	48416927
Reduced:	FO2N5H10C13 (1)
Stoich.:	AB2C5D10E13 (1)
Weight, g/mol:	359.035607
ΔH_f, kcal/mol:	-25.56
Dipole, Da:	4.87
IP(EA), eV:	-9.55(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)NCC(=O)N2C(=C(C=N2)C#N)N)F

DOS

IR

Vibrations