Geometry & MOs

Info

ID:	86092
PubChem CID:	49881791
Reduced:	S2O3N4C23H26 (1)
Stoich.:	A2B3C4D23E26 (1)
Weight, g/mol:	424.139154
ΔH_f, kcal/mol:	-9.97
Dipole, Da:	5.17
IP(EA), eV:	-8.24(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations