1H-Benzotriazole
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CAS Number 95-14-7
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Catalog Number io-37306
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Classification Azo
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Molecular Weight 119.1200
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SMILES C1=CC2=NNN=C2C=C1
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Benzotriazole is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.
| 1 | 1H-Benzotriazole |
| 2 | Benzotriazole |
| 3 | 1,2,3-BENZOTRIAZOLE |
| 4 | 1H-Benzo[d][1,2,3]triazole |
| 5 | 2H-Benzotriazole |
| Molecular Formula | C6H5N3 |
|---|---|
| Canonical SMILES | C1=CC2=NNN=C2C=C1 |
| Isomeric SMILES | C1=CC2=NNN=C2C=C1 |
| Molecular Weight | 119.1200 |
| InChIKey | QRUDEWIWKLJBPS-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) |
| XLogP | 1.0000 |
| ExactMass | 119.0483 |
| MonoisotopicMass | 119.0483 |
| TPSA | 41.6000 |
| Complexity | 92.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 9 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 149691 |
| PatentFamilyCount | 54078 |
| LiteratureCount | 3369 |
