5-Amino-4-(4-cyclopropylnaphthalen-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione - ≥99% , CAS No.878671-96-6

CAS: 878671-96-6 Cat. No.: A732819 Molecular Weight: 282.36 EC Number: 689-972-0

GRADE & PURITY ≥99%

Synonyms

5-amino-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole-3-thiol

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

5-amino-4-(4-cyclopropylnaphthalen-1-yl)-4H-1, 2, 4-triazole-3-thiol

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NNC4=S)N
• IUPAC Name: 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
• InChIKey: VHPOGQZYQNLNNN-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4S/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
• Isomeric SMILES: C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NNC4=S)N
• Molecular Weight: 282.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Naphthalenes Triazolines Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Naphthalene - Benzenoid - Triazoline - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by 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

• Sensitivity: light sensitive
• Molecular Weight: 282.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 282.094 Da
• Monoisotopic Mass: 282.094 Da
• Topological Polar Surface Area: 85.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 445.000
• 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