4H-1,2,4-Triazole-3-carbonitrile - Reagent grade , CAS No.3641-10-9

CAS: 3641-10-9 Cat. No.: H432659 Molecular Weight: 94.07 EC Number: 609-243-2

GRADE & PURITY Reagent Grade

Synonyms

1,2,4-triazole-3-carbonitrile | 2H-1,2,4-triazole-3-carbonitrile | DTXSID30427509 | BP-20319 | AM20090792 | 3-Cyano-1,2,4-Triazole | 4H-1,2,4-triazole-3-carbonitrile | EN300-14796 | SY018322 | FT-0686392 | Z104510140 | 4H-1,2,4-Triazole-3-carbonitrile, Al

Storage

Room temperature

Overview

Other Notes

Please note that Aladdin provides this product to early discovery researchers as part of a collection of unique chemicals. Aladdin does not collect analytical data for this product. Buyer assumes responsibility to confirm product identity and/or purity. All sales are final. NOTWITHSTANDING ANY CONTRARY PROVISION CONTAINED IN Aladdin′S STANDARD TERMS AND CONDITIONS OF SALE OR AN AGREEMENT BETWEEN Aladdin AND BUYER, Aladdin SELLS THIS PRODUCT "AS-IS" AND MAKES NO REPRESENTATION OR WARRANTY WHATSOEVER WITH RESPECT TO THIS PRODUCT, INCLUDING ANY (A) WARRANTY OF MERCHANTABILITY; (B) WARRANTY OF FITNESS FOR A PARTICULAR PURPOSE; OR (C) WARRANTY AGAINST INFRINGEMENT OF INTELLECTUAL PROPERTY RIGHTS OF A THIRD PARTY; WHETHER ARISING BY LAW, COURSE OF DEALING, COURSE OF PERFORMANCE, USAGE OF TRADE OR OTHERWISE.

Specifications

Synonyms

1, 2, 4-triazole-3-carbonitrile | 2H-1, 2, 4-triazole-3-carbonitrile | DTXSID30427509 | BP-20319 | AM20090792 | 3-Cyano-1, 2, 4-Triazole | 4H-1, 2, 4-triazole-3-carbonitrile | EN300-14796 | SY018322 | FT-0686392 | Z104510140 | 4H-1, 2, 4-Triazole-3-carbonitrile, Al

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: C1=NNC(=N1)C#N
• IUPAC Name: 1H-1,2,4-triazole-5-carbonitrile
• InChIKey: GUQHFZFTGHNVDG-UHFFFAOYSA-N
• INCHI: 1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
• Isomeric SMILES: C1=NNC(=N1)C#N
• Molecular Weight: 94.07
• Reaxy-Rn: 774455
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774455&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• 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): 185°C-187°C
• Molecular Weight: 94.080 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 94.0279 Da
• Monoisotopic Mass: 94.0279 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 101.000
• 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

References

1. Dongshun Deng, Xiuzhi Duan, Bao Gao, Chao Zhang, Xiaoxia Deng, Lei Gong.  (2019)  Efficient and reversible absorption of NH3 by functional azole–glycerol deep eutectic solvents.  NEW JOURNAL OF CHEMISTRY,  43  (29): (11636-11642).  [PMID:] [10.1039/C9NJ01788G]