Geometry & MOs

Info

ID:	131882
PubChem CID:	51274055
Reduced:	SO3N4C19H24 (1)
Stoich.:	AB3C4D19E24 (1)
Weight, g/mol:	374.141262
ΔH_f, kcal/mol:	-84.54
Dipole, Da:	4.88
IP(EA), eV:	-8.54(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NNC(=S)N2CCC(=O)N3CCC(CC3)C(=O)OC

DOS

IR

Vibrations