[(3-Ethyl-1H-1,2,4-triazol-5-yl)thio]acetic acid - CAS 371126-60-2
Catalog: |
BB050060 |
Product Name: |
[(3-Ethyl-1H-1,2,4-triazol-5-yl)thio]acetic acid |
CAS: |
371126-60-2 |
Synonyms: |
2-((5-Ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid; [(5-ethyl-4h-1,2,4-triazol-3-yl)thio]acetic acid; (5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid |
IUPAC Name: | 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid |
Description: | [(3-Ethyl-1H-1,2,4-triazol-5-yl)thio]acetic acid (CAS# 371126-60-2 ) is a useful research chemical. |
Molecular Weight: | 187.22 |
Molecular Formula: | C6H9N3O2S |
Canonical SMILES: | CCC1=NC(=NN1)SCC(=O)O |
InChI: | InChI=1S/C6H9N3O2S/c1-2-4-7-6(9-8-4)12-3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,9) |
InChI Key: | AHIZVWLSIUZYEI-UHFFFAOYSA-N |
Boiling Point: | 455 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.44 g/cm3 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P317, P330, and P501 |
Signal Word: | Warning |
Complexity: | 167 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 187.04154771 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 187.04154771 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 104 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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