Geometry & MOs

Info

ID:	70812
PubChem CID:	48413902
Reduced:	ON6C17H22 (1)
Stoich.:	AB6C17D22 (1)
Weight, g/mol:	356.14193
ΔH_f, kcal/mol:	26.43
Dipole, Da:	1.08
IP(EA), eV:	-8.98(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide

Drug info:

PubChemData

Smile

CC1=NN2C(=C(C(=NC2=C1)C)CCC(=O)NCC3=C(NN=C3)C)C

DOS

IR

Vibrations