3-(3-Nitro-1H-1,2,4-triazol-1-yl)propanoic acid - CAS 159209-58-2
Catalog: |
BB046587 |
Product Name: |
3-(3-Nitro-1H-1,2,4-triazol-1-yl)propanoic acid |
CAS: |
159209-58-2 |
Synonyms: |
3-(3-nitro-1,2,4-triazolyl)propanoic acid |
IUPAC Name: | 3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid |
Description: | 3-(3-Nitro-1H-1,2,4-triazol-1-yl)propanoic acid (CAS# 159209-58-2 ) is a useful research chemical. |
Molecular Weight: | 186.13 |
Molecular Formula: | C5H6N4O4 |
Canonical SMILES: | C1=NC(=NN1CCC(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C5H6N4O4/c10-4(11)1-2-8-3-6-5(7-8)9(12)13/h3H,1-2H2,(H,10,11) |
InChI Key: | KKCPKIOXVIYZME-UHFFFAOYSA-N |
Boiling Point: | 512.9±52.0 ℃ at 760 mmHg |
Density: | 1.8±0.1 g/cm3 |
Complexity: | 215 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 186.03890469 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 186.03890469 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 114 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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