Geometry & MOs

Info

ID:	301720
PubChem CID:	123092995
Reduced:	SO2N5H25C28 (1)
Stoich.:	AB2C5D25E28 (1)
Weight, g/mol:	448.102768
ΔH_f, kcal/mol:	83.0
Dipole, Da:	7.12
IP(EA), eV:	-8.69(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)/C=N\N3C(=NN=C3SCC4=CC(=CC=C4)C(=O)OC)CC5=CC=CC=C5

DOS

IR

Vibrations