Methyl 1-Benzyl-1H-1,2,3-triazole-4-carboxylate - CAS 76003-76-4
Catalog: |
BB035463 |
Product Name: |
Methyl 1-Benzyl-1H-1,2,3-triazole-4-carboxylate |
CAS: |
76003-76-4 |
Synonyms: |
1-(phenylmethyl)-4-triazolecarboxylic acid methyl ester; methyl 1-benzyltriazole-4-carboxylate |
IUPAC Name: | methyl 1-benzyltriazole-4-carboxylate |
Description: | Methyl 1-Benzyl-1H-1,2,3-triazole-4-carboxylate (CAS# 76003-76-4) is a useful research chemical. |
Molecular Weight: | 217.22 |
Molecular Formula: | C11H11N3O2 |
Canonical SMILES: | COC(=O)C1=CN(N=N1)CC2=CC=CC=C2 |
InChI: | InChI=1S/C11H11N3O2/c1-16-11(15)10-8-14(13-12-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3 |
InChI Key: | HXGLNRKZOVMAQC-UHFFFAOYSA-N |
LogP: | 1.11300 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2017147379-A1 | Pharmacological modulators of nav1.1 voltage-gated sodium channels associated with mechanical pain | 20160226 |
US-2017029382-A1 | Derivatives of rufinamide and their use in inhibtion of the activation of human voltage-gated sodium channels | 20150731 |
US-9771335-B2 | Derivatives of rufinamide and their use in inhibtion of the activation of human voltage-gated sodium channels | 20150731 |
WO-2017023739-A1 | Derivatives of rufinamide and their use in inhibtion of the activation of human voltage-gated sodium channels | 20150731 |
WO-2015033313-A2 | Abnormal n-heterocyclic carbene metal complexes, synthesis and processes thereof | 20130906 |
PMID | Publication Date | Title | Journal |
21633789 | 20111101 | Targeting tuberculosis through a small focused library of 1,2,3-triazoles | Molecular diversity |
21587913 | 20100618 | Methyl 1-benzyl-1H-1,2,3-triazole-4-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
18086525 | 20080201 | Synthesis and antibiotic activity of a small molecules library of 1,2,3-triazole derivatives | Bioorganic & medicinal chemistry letters |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.085126602 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.085126602 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 57 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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