3-((3-Methyl-1H-pyrazol-1-yl)methyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine - CAS 1174856-18-8
Catalog: |
BB053192 |
Product Name: |
3-((3-Methyl-1H-pyrazol-1-yl)methyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
CAS: |
1174856-18-8 |
Synonyms: |
3-[(3-methyl-1H-pyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
IUPAC Name: | 3-[(3-methylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
Molecular Weight: | 231.3 |
Molecular Formula: | C12H17N5 |
Canonical SMILES: | CC1=NN(C=C1)CC2=NN=C3N2CCCCC3 |
InChI: | InChI=1S/C12H17N5/c1-10-6-8-16(15-10)9-12-14-13-11-5-3-2-4-7-17(11)12/h6,8H,2-5,7,9H2,1H3 |
InChI Key: | ZHVXOJYWOUXZNK-UHFFFAOYSA-N |
Boiling Point: | 445.0±47.0 °C at 760 mmHg |
Density: | 1.3±0.1 g/cm3 |
Complexity: | 259 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 231.14839556 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 231.14839556 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 48.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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