Geometry & MOs

Info

ID:	418115
PubChem CID:	135103601
Reduced:	O3N4C21H24 (1)
Stoich.:	A3B4C21D24 (1)
Weight, g/mol:	345.100794
ΔH_f, kcal/mol:	-55.14
Dipole, Da:	5.16
IP(EA), eV:	-8.88(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrimidin-2-ylsulfanylmethyl)furan-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)C(=O)CC3=C(OC(=N3)C4=CC=CC=C4)C

DOS

IR

Vibrations