Geometry & MOs

Info

ID:	31624
PubChem CID:	855950
Reduced:	NH4C5 (4)
Stoich.:	AB4C5 (4)
Weight, g/mol:	326.083747
ΔH_f, kcal/mol:	130.29
Dipole, Da:	7.81
IP(EA), eV:	-9.37(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=NN=C2C3=CC=NC=C3)C4=CC=CC=C4

DOS

IR

Vibrations