3-Bromo-1-(propan-2-yl)-1H-1,2,4-triazole - CAS 1823441-99-1
Catalog: |
BB052478 |
Product Name: |
3-Bromo-1-(propan-2-yl)-1H-1,2,4-triazole |
CAS: |
1823441-99-1 |
Synonyms: |
3-Bromo-1-isopropyl-1H-1,2,4-triazole |
IUPAC Name: | 3-bromo-1-propan-2-yl-1,2,4-triazole |
Molecular Weight: | 190.04 |
Molecular Formula: | C5H8BrN3 |
Canonical SMILES: | CC(C)N1C=NC(=N1)Br |
InChI: | InChI=1S/C5H8BrN3/c1-4(2)9-3-7-5(6)8-9/h3-4H,1-2H3 |
InChI Key: | QQNOHJDCGBAVNJ-UHFFFAOYSA-N |
Complexity: | 96.2 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 188.99016 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 188.99016 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 30.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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