Geometry & MOs

Info

ID:	131587
PubChem CID:	51231185
Reduced:	O3N5C21H21 (1)
Stoich.:	A3B5C21D21 (1)
Weight, g/mol:	351.082367
ΔH_f, kcal/mol:	2.6
Dipole, Da:	4.11
IP(EA), eV:	-8.54(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]ethyl]cyclopropanecarboxamide

Drug info:

PubChemData

Smile

C1CCC2(C1)OC3=C(O2)C=C(C=C3)NC(=O)C(CC4=CC=CC=C4)N5C=NN=N5

DOS

IR

Vibrations