Geometry & MOs

Info

ID:	301789
PubChem CID:	123095549
Reduced:	ClSN4O5C27H27 (1)
Stoich.:	ABC4D5E27F27 (1)
Weight, g/mol:	444.146741
ΔH_f, kcal/mol:	-52.95
Dipole, Da:	10.75
IP(EA), eV:	-9.0(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[[4-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=N\N2C(=NN=C2SCC3=CC=C(O3)C(=O)OCC)C)OCC4=CC=CC=C4Cl

DOS

IR

Vibrations