Geometry & MOs

Info

ID:	25206
PubChem CID:	620962
Reduced:	ClN2O4H21C22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	258.068766
ΔH_f, kcal/mol:	-104.82
Dipole, Da:	2.17
IP(EA), eV:	-9.07(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-benzylsulfanyl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-amine

Drug info:

PubChemData

Smile

CCCC12C(=O)N(C(C1(C(=O)OC)Cl)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations