Geometry & MOs

Info

ID:	301829
PubChem CID:	123097009
Reduced:	SN5O7C22H25 (1)
Stoich.:	AB5C7D22E25 (1)
Weight, g/mol:	504.183127
ΔH_f, kcal/mol:	-82.27
Dipole, Da:	11.92
IP(EA), eV:	-8.95(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2OC)OC)[N+](=O)[O-])SCC3=CC=C(O3)C(=O)OC(C)C

DOS

IR

Vibrations