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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC(=CC(=C1)N2C(=C(N=N2)C(=O)NCC3=CC=CO3)N)C |
|---|---|
| IUPAC Name | 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide |
| InChIKey | CHXJILORSDMAPN-UHFFFAOYSA-N |
| INCHI | 1S/C16H17N5O2/c1-10-6-11(2)8-12(7-10)21-15(17)14(19-20-21)16(22)18-9-13-4-3-5-23-13/h3-8H,9,17H2,1-2H3,(H,18,22) |
| Molecular Weight | 311.34 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,3-triazoles |
| Alternative Parents | m-Xylenes 2-heteroaryl carboxamides Primary aromatic amines Vinylogous amides Heteroaromatic compounds Furans Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,3-triazole - 2-heteroaryl carboxamide - Xylene - M-xylene - Monocyclic benzene moiety - Primary aromatic amine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Furan - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 311.340 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 311.138 Da |
| Monoisotopic Mass | 311.138 Da |
| Topological Polar Surface Area | 99.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 411.000 |
| 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 |
