3-(1,3-Dimethyl-1H-pyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine - CAS 1174873-10-9
Catalog: |
BB053195 |
Product Name: |
3-(1,3-Dimethyl-1H-pyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
CAS: |
1174873-10-9 |
Synonyms: |
3-(1,3-dimethyl-1H-pyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine |
IUPAC Name: | 3-(2,5-dimethylpyrazol-3-yl)-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)C2=NN=C3N2CCCCC3)C |
InChI: | InChI=1S/C12H17N5/c1-9-8-10(16(2)15-9)12-14-13-11-6-4-3-5-7-17(11)12/h8H,3-7H2,1-2H3 |
InChI Key: | WEIJGSJHAYDVSR-UHFFFAOYSA-N |
Complexity: | 272 |
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: | 1 |
Topological Polar Surface Area: | 48.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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