About 1,4-dimethyl-1,2,4-triazol-4-ium
1,4-dimethyl-1,2,4-triazol-4-ium (PubChem CID 4559494) has the molecular formula C4H8N3+
and a molecular weight of 98.13 g/mol. Its IUPAC name is 1,4-dimethyl-1,2,4-triazol-4-ium.
Molecular Properties
| Compound Name | 1,4-dimethyl-1,2,4-triazol-4-ium |
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| PubChem CID | 4559494 |
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| Molecular Formula | C4H8N3+ |
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| Molecular Weight | 98.13 g/mol |
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| Exact Mass | 98.07 |
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| IUPAC Name | 1,4-dimethyl-1,2,4-triazol-4-ium |
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| SMILES | Cn1c[n+](C)cn1 |
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| InChI | InChI=1S/C4H8N3/c1-6-3-5-7(2)4-6/h3-4H,1-2H3/q+1 |
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| InChIKey | YCZMJCPHRGBGCR-UHFFFAOYSA-N |
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| XLogP | -0.76 |
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| TPSA | 21.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 98.13 |
| LogP ≤ 5 | -0.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,4-dimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 1,4-dimethyl-1,2,4-triazol-4-ium (CID 4559494) is 1,4-dimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4-dimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4-dimethyl-1,2,4-triazol-4-ium is Cn1c[n+](C)cn1.
What is the InChIKey of 1,4-dimethyl-1,2,4-triazol-4-ium?
The InChIKey is YCZMJCPHRGBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N3/c1-6-3-5-7(2)4-6/h3-4H,1-2H3/q+1.
What are the key properties of 1,4-dimethyl-1,2,4-triazol-4-ium?
1,4-dimethyl-1,2,4-triazol-4-ium has a molecular weight of 98.13 g/mol, XLogP of -0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 4559494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).