| Canonical Smiles | C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3Br |
|---|---|
| IUPAC Name | 3-(2-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione |
| InChIKey | LRIACHLCWNKMDP-UHFFFAOYSA-N |
| INCHI | 1S/C14H10BrN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,19) |
| Isomeric SMILES | C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3Br |
| PubChem CID | 779628 |
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-1,2,4-triazoles |
| Alternative Parents | Bromobenzenes Aryl bromides Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Aromatic heteromonocyclic 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 |
| Molecular Weight | 332.220 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 330.978 Da |
| Monoisotopic Mass | 330.978 Da |
| Topological Polar Surface Area | 59.700 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 379.000 |
| 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 |
