3-Amino-5-methylthio-1H-1,2,4-triazole - ≥97%(HPLC) , CAS No.45534-08-5

CAS: 45534-08-5 Cat. No.: A151264 Molecular Weight: 130.17 Beilstein Registry Number: 26(2)139 EC Number: 256-242-4

GRADE & PURITY ≥97%(HPLC)

Synonyms

3-AMINO-5-METHYLMERCAPTO-1H-1,2,4-TRIAZOLE | 5-(Methylthio)-1H-1,2,4-triazol-3-amine | 5-amino-3-methylthio-1H-1,2,4-triazole | MK-0462 | Z18356875 | 3-(methylthio)-1H-1,2,4-triazol-5-amine | 3-AMINO-5-METHYLSULFANYL-1,2,4-TRIAZOLE | STK395232 | 3-Amino-5

Storage

Room temperature

Shipped In

Normal

Overview

3-Amino-5-methylthio-1H-1,2,4-triazole was used in the synthesis of heterocyclic disperse azo dyes based on 8-hydroxyquinoline.

Specifications

Synonyms

3-AMINO-5-METHYLMERCAPTO-1H-1, 2, 4-TRIAZOLE | 5-(Methylthio)-1H-1, 2, 4-triazol-3-amine | 5-amino-3-methylthio-1H-1, 2, 4-triazole | MK-0462 | Z18356875 | 3-(methylthio)-1H-1, 2, 4-triazol-5-amine | 3-AMINO-5-METHYLSULFANYL-1, 2, 4-TRIAZOLE | STK395232 | 3-Amino-5

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185581
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185581
• Canonical Smiles: CSC1=NNC(=N1)N
• IUPAC Name: 3-methylsulfanyl-1H-1,2,4-triazol-5-amine
• InChIKey: XGWWZKBCQLBJNH-UHFFFAOYSA-N
• INCHI: 1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
• Isomeric SMILES: CSC1=NNC(=N1)N
• WGK Germany: 3
• Molecular Weight: 130.17
• Beilstein: 26(2)139
• Reaxy-Rn: 606727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Melt Point(°C): 130-139℃
• Molecular Weight: 130.169 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 130.031 Da
• Monoisotopic Mass: 130.031 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 77.700
• 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