1-Benzyl-3-nitro-1H-1,2,4-triazole - CAS 136118-54-2
Catalog: |
BB051647 |
Product Name: |
1-Benzyl-3-nitro-1H-1,2,4-triazole |
CAS: |
136118-54-2 |
Synonyms: |
3-nitro-1-benzyl-1,2,4-triazole |
IUPAC Name: | 1-benzyl-3-nitro-1,2,4-triazole |
Molecular Weight: | 204.19 |
Molecular Formula: | C9H8N4O2 |
Canonical SMILES: | C1=CC=C(C=C1)CN2C=NC(=N2)[N+](=O)[O-] |
InChI: | InChI=1S/C9H8N4O2/c14-13(15)9-10-7-12(11-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
InChI Key: | UKKSDGCKRNHUHY-UHFFFAOYSA-N |
Complexity: | 225 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.06472551 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.06472551 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 76.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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