Geometry & MOs

Info

ID:	301719
PubChem CID:	123092910
Reduced:	SO2N5H23C25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	495.172896
ΔH_f, kcal/mol:	81.74
Dipole, Da:	6.3
IP(EA), eV:	-9.21(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-benzyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC(=C1)CSC2=NN=C(N2/N=C\C3=CN=CC=C3)CCC4=CC=CC=C4

DOS

IR

Vibrations