3-[1-(Difluoromethyl)-1H-pyrazol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine - CAS 1174884-34-4
Catalog: |
BB053193 |
Product Name: |
3-[1-(Difluoromethyl)-1H-pyrazol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
CAS: |
1174884-34-4 |
Synonyms: |
3-(1-(Difluoromethyl)-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
IUPAC Name: | 3-[1-(difluoromethyl)pyrazol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
Molecular Weight: | 253.25 |
Molecular Formula: | C11H13F2N5 |
Canonical SMILES: | C1CCC2=NN=C(N2CC1)C3=NN(C=C3)C(F)F |
InChI: | InChI=1S/C11H13F2N5/c12-11(13)18-7-5-8(16-18)10-15-14-9-4-2-1-3-6-17(9)10/h5,7,11H,1-4,6H2 |
InChI Key: | CZLSRGZJLVKVLW-UHFFFAOYSA-N |
Boiling Point: | 425.8±55.0 °C at 760 mmHg |
Density: | 1.5±0.1 g/cm3 |
Complexity: | 291 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 253.11390176 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 253.11390176 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 48.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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