1-(Propan-2-yl)-1H-1,2,4-triazole-5-carbaldehyde - CAS 111340-46-6
Catalog: |
BB052470 |
Product Name: |
1-(Propan-2-yl)-1H-1,2,4-triazole-5-carbaldehyde |
CAS: |
111340-46-6 |
Synonyms: |
1-Isopropyl-1H-1,2,4-triazole-5-carbaldehyde |
IUPAC Name: | 2-propan-2-yl-1,2,4-triazole-3-carbaldehyde |
Molecular Weight: | 139.16 |
Molecular Formula: | C6H9N3O |
Canonical SMILES: | CC(C)N1C(=NC=N1)C=O |
InChI: | InChI=1S/C6H9N3O/c1-5(2)9-6(3-10)7-4-8-9/h3-5H,1-2H3 |
InChI Key: | TYWUNCWYXLHNNY-UHFFFAOYSA-N |
Complexity: | 126 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 139.074561919 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 139.074561919 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 47.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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