Geometry & MOs

Info

ID:	73068
PubChem CID:	48416929
Reduced:	OSN7H13C15 (1)
Stoich.:	ABC7D13E15 (1)
Weight, g/mol:	291.090229
ΔH_f, kcal/mol:	105.32
Dipole, Da:	6.35
IP(EA), eV:	-8.79(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NNC(=S)N2CC(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations