Geometry & MOs

Info

ID:	133895
PubChem CID:	51610266
Reduced:	O2S2N7H14C17 (1)
Stoich.:	A2B2C7D14E17 (1)
Weight, g/mol:	460.066183
ΔH_f, kcal/mol:	112.62
Dipole, Da:	6.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.027880
Charge, e:	-1

Chem-info

IUPAC name:

2-ethyl-5-[[5-[[2-(2-fluorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate

Drug info:

PubChemData

Smile

CCC1=NN2C(=CC(=NC2=N1)CSC3=NN=C(S3)NC(=O)C4=CC=CC=C4)[O-]

DOS

IR

Vibrations