Methyl 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate - CAS 956392-54-4
Catalog: |
BB049902 |
Product Name: |
Methyl 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate |
CAS: |
956392-54-4 |
Synonyms: |
methyl 1-({[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-pyrazole-3-carboxylate |
IUPAC Name: | methyl 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate |
Description: | Methyl 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate (CAS# 956392-54-4 ) is a useful research chemical. |
Molecular Weight: | 322.27 |
Molecular Formula: | C9H9F3N6O2S |
Canonical SMILES: | COC(=O)C1=NN(C=C1)CSC2=NN=C(N2N)C(F)(F)F |
InChI: | InChI=1S/C9H9F3N6O2S/c1-20-6(19)5-2-3-17(16-5)4-21-8-15-14-7(18(8)13)9(10,11)12/h2-3H,4,13H2,1H3 |
InChI Key: | XLGAUXYTSPJOCL-UHFFFAOYSA-N |
Boiling Point: | 457.6±55.0 °C at 760 mmHg |
Density: | 1.74±0.1 g/cm3 |
Complexity: | 387 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 322.04597921 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 10 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 322.04597921 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 126 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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