Geometry & MOs

Info

ID:	86163
PubChem CID:	49882213
Reduced:	S2O3N5H19C23 (1)
Stoich.:	A2B3C5D19E23 (1)
Weight, g/mol:	415.120192
ΔH_f, kcal/mol:	29.99
Dipole, Da:	9.08
IP(EA), eV:	-8.86(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)/C(=C/4\NC5=CC=CC=C5S4)/C#N

DOS

IR

Vibrations