Geometry & MOs

Info

ID:	73067
PubChem CID:	48416928
Reduced:	ClOSN7H10C14 (1)
Stoich.:	ABCD7E10F14 (1)
Weight, g/mol:	339.090229
ΔH_f, kcal/mol:	106.98
Dipole, Da:	4.73
IP(EA), eV:	-8.95(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NNC(=S)N2CC(=O)N3C(=C(C=N3)C#N)N)Cl

DOS

IR

Vibrations