| Pubchem Sid | 504764690 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504764690 |
| 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= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2605120 | Certificate of Analysis | Aug 01, 2025 | C193003 |
| F2608091 | Certificate of Analysis | Aug 01, 2025 | C193003 |
| H2519186 | Certificate of Analysis | Aug 01, 2025 | C193003 |
| H2519187 | Certificate of Analysis | Aug 01, 2025 | C193003 |
| H2519188 | Certificate of Analysis | Aug 01, 2025 | C193003 |
| H2519189 | Certificate of Analysis | Aug 01, 2025 | C193003 |
| G2228521 | Certificate of Analysis | May 12, 2025 | C193003 |
| G2228522 | Certificate of Analysis | May 12, 2025 | C193003 |
| G2228682 | Certificate of Analysis | May 12, 2025 | C193003 |
| I1817071 | Certificate of Analysis | Apr 07, 2024 | C193003 |
| 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 |
| 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] |
