Geometry & MOs

Info

ID:	243053
PubChem CID:	99215312
Reduced:	OSN6C21H28 (1)
Stoich.:	ABC6D21E28 (1)
Weight, g/mol:	478.251481
ΔH_f, kcal/mol:	56.95
Dipole, Da:	2.86
IP(EA), eV:	-8.22(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CN=C(C=C1)NC(=O)C2CCN(CC2)CN3C(=S)N(C(=N3)C4CC4)C5CC5

DOS

IR

Vibrations