5-((2-(5-methyl-2-nitrophenoxy)ethyl)thio)-1-phenyl-1H-tetrazole , CAS No.300829-48-5

CAS: 300829-48-5 Cat. No.: M1271796 Molecular Weight: 357.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)[N+](=O)[O-])OCCSC2=NN=NN2C3=CC=CC=C3
• IUPAC Name: 5-[2-(5-methyl-2-nitrophenoxy)ethylsulfanyl]-1-phenyltetrazole
• InChIKey: MNMIRVPZZUAWET-UHFFFAOYSA-N
• INCHI: 1S/C16H15N5O3S/c1-12-7-8-14(21(22)23)15(11-12)24-9-10-25-16-17-18-19-20(16)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
• Molecular Weight: 357.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Nitrophenyl ethers Nitrotoluenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenyltetrazole - Nitrobenzene - Nitrotoluene - Phenoxy compound - Aryl thioether - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Sulfenyl compound - Thioether - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 357.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 357.09 Da
• Monoisotopic Mass: 357.09 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 432.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1