2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoic acid - CAS 1798731-85-7
Catalog: |
BB052492 |
Product Name: |
2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoic acid |
CAS: |
1798731-85-7 |
Synonyms: |
2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoicacid |
IUPAC Name: | 2-(3-bromo-1,2,4-triazol-1-yl)butanoic acid |
Molecular Weight: | 234.05 |
Molecular Formula: | C6H8BrN3O2 |
Canonical SMILES: | CCC(C(=O)O)N1C=NC(=N1)Br |
InChI: | InChI=1S/C6H8BrN3O2/c1-2-4(5(11)12)10-3-8-6(7)9-10/h3-4H,2H2,1H3,(H,11,12) |
InChI Key: | XSJSENUYLIFHEL-UHFFFAOYSA-N |
Complexity: | 178 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 232.97999 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 232.97999 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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