Geometry & MOs

Info

ID:	268402
PubChem CID:	103599266
Reduced:	SO3N4C22H34 (1)
Stoich.:	AB3C4D22E34 (1)
Weight, g/mol:	445.16848
ΔH_f, kcal/mol:	-104.75
Dipole, Da:	10.84
IP(EA), eV:	-8.59(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCS(=O)(=O)N(C)C1CCN(CC1)C(=O)C(=CC2=C(N(C(=C2)C)CC(C)C)C)C#N

DOS

IR

Vibrations