1-Methyl-1H-1,2,4-triazole-5-carbaldehyde - CAS 99651-37-3
Catalog: |
BB059470 |
Product Name: |
1-Methyl-1H-1,2,4-triazole-5-carbaldehyde |
CAS: |
99651-37-3 |
Synonyms: |
2-Methyl-1,2,4-triazole-3-carbaldehyde; 2-Methyl-2H-[1,2,4]triazole-3-carbaldehyde |
IUPAC Name: | 2-methyl-1,2,4-triazole-3-carbaldehyde |
Description: | 1-Methyl-1H-1,2,4-triazole-5-carbaldehyde can be used to prepare anti-cancer nuclear hormone receptor-targeting compounds. |
Molecular Weight: | 111.1 |
Molecular Formula: | C4H5N3O |
Canonical SMILES: | CN1C(=NC=N1)C=O |
InChI: | InChI=1S/C4H5N3O/c1-7-4(2-8)5-3-6-7/h2-3H,1H3 |
InChI Key: | OJBNZAZUTPLWDT-UHFFFAOYSA-N |
References: | Hung, D., et.al. PCT Int. Appl., 191, (2020). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021172488-A1 | Cyclic amine derivative and pharmaceutical use thereof | 20200228 |
TW-202131930-A | Anti-cancer nuclear hormone receptor-targeting compounds | 20191113 |
WO-2020232119-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20190514 |
AU-2020274113-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20190514 |
CN-113811333-A | Compounds targeting anti-cancer nuclear hormone receptors | 20190514 |
KR-20220008869-A | Anticancer Nuclear Hormone Receptor-Targeting Compounds | 20190514 |
TW-202108570-A | Anti-cancer nuclear hormone receptor-targeting compounds | 20190514 |
WO-2019222272-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20180514 |
AU-2019271129-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20180514 |
BR-112020023136-A2 | anti-cancer nuclear hormone receptor target compounds | 20180514 |
Complexity: | 95.3 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 111.043261792 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 111.043261792 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 47.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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