Geometry & MOs

Info

ID:	244311
PubChem CID:	99343594
Reduced:	OSN3C20H25 (1)
Stoich.:	ABC3D20E25 (1)
Weight, g/mol:	495.160807
ΔH_f, kcal/mol:	-3.03
Dipole, Da:	4.5
IP(EA), eV:	-8.73(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]propanamide

Drug info:

PubChemData

Smile

CN(C1CCN(CC1)C2=CC=CC=N2)C(=O)C3=CSC4=C3CCCC4

DOS

IR

Vibrations