Geometry & MOs

Info

ID:	301718
PubChem CID:	123092861
Reduced:	ClSN4O4H27C28 (1)
Stoich.:	ABC4D4E27F28 (1)
Weight, g/mol:	457.157246
ΔH_f, kcal/mol:	-12.63
Dipole, Da:	7.82
IP(EA), eV:	-8.9(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)C(=O)OC)CCC4=CC=CC=C4)Cl)OC

DOS

IR

Vibrations