2-chloro-4-nitro-N-...

2-chloro-4-nitro-N-1H-1,2,4-triazol-5-ylbenzamide(CAS No. 5509-81-9)

2-chloro-4-nitro-N-1H-1,2,4-triazol-5-ylbenzamide(CAS No. 5509-81-9)

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Keywords

4-benzylsulfanyl-5-morpholin-4-yl-2H-pyridazin-3-one 5509-81-9 98%

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  • Appearance:Solid
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Details:

【Name】
2-chloro-4-nitro-N-1H-1,2,4-triazol-5-ylbenzamide
【CAS Registry number】
5509-81-9
【Synonyms】
2-Chloro-4-nitro-N-(4H-1,2,4-triazol-3-yl)benzamide
benzamide, 2-chloro-4-nitro-N-4H-1,2,4-triazol-3-yl-
【Molecular Formula】
C9H6ClN5O3 (Products with the same molecular formula)
【Molecular Weight】
267.62864
【Inchi】
InChI=1S/C9H6ClN5O3/c10-7-3-5(15(17)18)1-2-6(7)8(16)13-9-11-4-12-14-9/h1-4H,(H2,11,12,13,14,16)
【InChIKey】
MBHBFHOMLOIWHW-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)NC2=NC=NN2
Chemical and Physical Properties
【Density】
1.706g/cm3
【Refractive Index】
1.734
【Computed Properties】
Molecular Weight:267.62864 [g/mol]
Molecular Formula:C9H6ClN5O3
XLogP3-AA:1.6
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:8
Exact Mass:267.015917
MonoIsotopic Mass:267.015917
Topological Polar Surface Area:117
Heavy Atom Count:18
Formal Charge:0
Complexity:337
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:3
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:12

 

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