2-(4-chlorophenyl)-3-oxido-1H-triazol-3-ium-5-one 52478-32-7

Details:

Identification and Related Records
【Name】
2-(4-chlorophenyl)-2,3-dihydro-4H-1,2,3-triazol-4-one 1-oxide
【Iupac name】
2-(4-chlorophenyl)-3-oxido-1H-triazol-3-ium-5-one
【CAS Registry number】
52478-32-7
【Synonyms】
2-(4-chlorophenyl)-2,3-dihydro-4h-1,2,3-triazol-4-one 1-oxide
52478-32-7
NSC140596
AC1Q3NYK
AC1L616F
AR-1C7692
NSC-140596
2-(4-chlorophenyl)-3-oxido-1H-triazol-3-ium-5-one
【Molecular Formula】
C8H6ClN3O2 (Products with the same molecular formula)
【Molecular Weight】
211.6051
【Inchi】
InChI=1/C8H6ClN3O2/c9-6-1-3-7(4-2-6)12-10-8(13)5-11(12)14/h1-5H,(H,10,13)
【Canonical SMILES】
C1=CC(=CC=C1N2NC(=O)C=[N+]2[O-])Cl
【MOL File】
52478-32-7.mol
Chemical and Physical Properties
【Density】
1.56g/cm3
【Boiling Point】
436.7°C at 760 mmHg
【Refractive Index】
1.696
【Flash Point】
217.9°C
【Computed Properties】
Molecular Weight:211.60514 [g/mol]
Molecular Formula:C8H6ClN3O2
XLogP3-AA:1.6
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:211.014854
MonoIsotopic Mass:211.014854
Topological Polar Surface Area:61.1
Heavy Atom Count:14
Formal Charge:0
Complexity:274
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3