Geometry & MOs

Info

ID:	137789
PubChem CID:	52263507
Reduced:	SO3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	398.141262
ΔH_f, kcal/mol:	-12.61
Dipole, Da:	5.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.981535
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN=C(N2CCC(=O)NCC3=CC(=C(C=C3)O)OC)[S-]

DOS

IR

Vibrations