4-(1H-1,2,4-Triazol-1-yl)butanoic acid - CAS 158147-52-5
Catalog: |
BB053414 |
Product Name: |
4-(1H-1,2,4-Triazol-1-yl)butanoic acid |
CAS: |
158147-52-5 |
Synonyms: |
1,2,4-Triazole-butyric acid; 1H-1,2,4-Triazole-1-butanoic acid; 4-[1,2,4]Triazol-1-yl-butyric acid; 4-(1,2,4-triazolyl)butanoic acid; 4-(1H-1,2,4-Triazol-1-yl)butyric acid |
IUPAC Name: | 4-(1,2,4-triazol-1-yl)butanoic acid |
Molecular Weight: | 155.15 |
Molecular Formula: | C6H9N3O2 |
Canonical SMILES: | C1=NN(C=N1)CCCC(=O)O |
InChI: | InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11) |
InChI Key: | CHXJINAQOAKBSQ-UHFFFAOYSA-N |
Boiling Point: | 391.5±44.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.34±0.1 g/cm3 |
Complexity: | 140 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 155.069476538 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 155.069476538 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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