Geometry & MOs

Info

ID:	73128
PubChem CID:	48417048
Reduced:	OSN5H11C15 (1)
Stoich.:	ABC5D11E15 (1)
Weight, g/mol:	353.105879
ΔH_f, kcal/mol:	96.56
Dipole, Da:	6.75
IP(EA), eV:	-9.36(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC(=CS2)C(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations