2-{[4-Amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid - CAS 832738-11-1
Catalog: |
BB049856 |
Product Name: |
2-{[4-Amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
CAS: |
832738-11-1 |
Synonyms: |
{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
IUPAC Name: | 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
Description: | 2-{[4-Amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid (CAS# 832738-11-1 ) is a useful research chemical. |
Molecular Weight: | 242.18 |
Molecular Formula: | C5H5F3N4O2S |
Canonical SMILES: | C(C(=O)O)SC1=NN=C(N1N)C(F)(F)F |
InChI: | InChI=1S/C5H5F3N4O2S/c6-5(7,8)3-10-11-4(12(3)9)15-1-2(13)14/h1,9H2,(H,13,14) |
InChI Key: | AMHVQHFHYBKZKH-UHFFFAOYSA-N |
Boiling Point: | 412.7±55.0 °C at 760 mmHg |
Density: | 1.9±0.1 g/cm3 |
Complexity: | 251 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 242.00853107 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 242.00853107 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 119 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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