Geometry & MOs

Info

ID:	301836
PubChem CID:	123097149
Reduced:	BrSN4O4C24H29 (1)
Stoich.:	ABC4D4E24F29 (1)
Weight, g/mol:	456.183127
ΔH_f, kcal/mol:	-55.23
Dipole, Da:	12.97
IP(EA), eV:	-8.95(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 5-[[5-butyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC(C)C)Br)SCC3=CC=C(O3)C(=O)OC(C)C

DOS

IR

Vibrations