1-(4-Methoxyphenyl)-1H-tetrazole - CAS 21788-28-3
Catalog: |
BB056427 |
Product Name: |
1-(4-Methoxyphenyl)-1H-tetrazole |
CAS: |
21788-28-3 |
Synonyms: |
1-(p-Methoxyphenyl)-1H-tetrazole; 1-(4-Methoxyphenyl)tetrazole; NSC 111899 |
IUPAC Name: | 1-(4-methoxyphenyl)tetrazole |
Description: | 1-(4-Methoxyphenyl)-1H-tetrazole is used in synthesis, in-silico molecular modeling, anti-diabetic, antibacterial and antifungal activities of aryl-N-tosyl-tetrazole-carboxamides. |
Molecular Weight: | 176.18 |
Molecular Formula: | C8H8N4O |
Canonical SMILES: | COC1=CC=C(C=C1)N2C=NN=N2 |
InChI: | InChI=1S/C8H8N4O/c1-13-8-4-2-7(3-5-8)12-6-9-10-11-12/h2-6H,1H3 |
InChI Key: | AIOWTKRICIGKFJ-UHFFFAOYSA-N |
References: | Selvarasu, S., et al. Chem. Data Collections, 32, 100648 (2021). |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.06981089 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.06981089 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 52.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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