About 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine
1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine (PubChem CID 57124632) has the molecular formula C14H25N13
and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine.
Molecular Properties
| Compound Name | 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine |
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| PubChem CID | 57124632 |
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| Molecular Formula | C14H25N13 |
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| Molecular Weight | 375.45 g/mol |
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| Exact Mass | 375.24 |
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| IUPAC Name | 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine |
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| SMILES | C/N=C(\NC#N)NCCNCc1n[nH]nc1CNCCN/C(=N/C)NC#N |
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| InChI | InChI=1S/C14H25N13/c1-17-13(23-9-15)21-5-3-19-7-11-12(26-27-25-11)8-20-4-6-22-14(18-2)24-10-16/h19-20H,3-8H2,1-2H3,(H2,17,21,23)(H2,18,22,24)(H,25,26,27) |
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| InChIKey | JBHBSUUIROEYEE-UHFFFAOYSA-N |
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| XLogP | -2.72 |
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| TPSA | 186.05 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 375.45 |
| LogP ≤ 5 | -2.72 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine (CID 57124632) is 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine is C/N=C(\NC#N)NCCNCc1n[nH]nc1CNCCN/C(=N/C)NC#N.
What is the InChIKey of 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
The InChIKey is JBHBSUUIROEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N13/c1-17-13(23-9-15)21-5-3-19-7-11-12(26-27-25-11)8-20-4-6-22-14(18-2)24-10-16/h19-20H,3-8H2,1-2H3,(H2,17,21,23)(H2,18,22,24)(H,25,26,27).
What are the key properties of 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine has a molecular weight of 375.45 g/mol, XLogP of -2.72, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine is sourced from PubChem (CID 57124632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).