Geometry & MOs

Info

ID:	131881
PubChem CID:	51274054
Reduced:	SO3N4C19H24 (1)
Stoich.:	AB3C4D19E24 (1)
Weight, g/mol:	388.156912
ΔH_f, kcal/mol:	-84.34
Dipole, Da:	2.6
IP(EA), eV:	-8.63(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations