Amitrole
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CAS Number 61-82-5
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Catalog Number io-1699
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Classification Amines
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Molecular Weight 84.0800
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SMILES C1=NNC(=N1)N
| Size | QTY | Notes | |
|---|---|---|---|
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Amitrole can cause cancer according to an independent committee of scientific and health experts.
| 1 | Amitrole |
| 2 | 3-amino-1,2,4-triazole |
| 3 | 4H-1,2,4-triazol-3-amine |
| 4 | 1H-1,2,4-Triazol-5-amine |
| 5 | 1H-1,2,4-Triazol-3-amine |
| Molecular Formula | C2H4N4 |
|---|---|
| Canonical SMILES | C1=NNC(=N1)N |
| Isomeric SMILES | C1=NNC(=N1)N |
| Molecular Weight | 84.0800 |
| InChIKey | KLSJWNVTNUYHDU-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) |
| XLogP | -0.4000 |
| ExactMass | 84.0436 |
| MonoisotopicMass | 84.0436 |
| TPSA | 67.6000 |
| Complexity | 44.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 6 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 43395 |
| PatentFamilyCount | 14412 |
| LiteratureCount | 3106 |
