Geometry & MOs

Info

ID:	35647
PubChem CID:	7980137
Reduced:	NO4H19C26 (1)
Stoich.:	AB4C19D26 (1)
Weight, g/mol:	352.074245
ΔH_f, kcal/mol:	-37.4
Dipole, Da:	4.72
IP(EA), eV:	-8.64(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

C\1CC2=C(C3=CC=CC=C3N=C2/C1=C/C4=CC=CO4)C(=O)OCC(=O)C5=CC=CC=C5

DOS

IR

Vibrations