About 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate
2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate (PubChem CID 139250627) has the molecular formula C17H16ClF6N7PPt-
and a molecular weight of 693.86 g/mol. Its IUPAC name is 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate.
Molecular Properties
| Compound Name | 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate |
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| PubChem CID | 139250627 |
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| Molecular Formula | C17H16ClF6N7PPt- |
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| Molecular Weight | 693.86 g/mol |
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| Exact Mass | 693.05 |
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| IUPAC Name | 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate |
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| SMILES | C1=CN(c2ncccn2)[CH-]N1Cc1cn(Cc2ccccc2)nn1.Cl[Pt+].F[P-](F)(F)(F)(F)F |
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| InChI | InChI=1S/C17H16N7.ClH.F6P.Pt/c1-2-5-15(6-3-1)11-24-13-16(20-21-24)12-22-9-10-23(14-22)17-18-7-4-8-19-17;;1-7(2,3,4,5)6;/h1-10,13-14H,11-12H2;1H;;/q-1;;-1;+2/p-1 |
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| InChIKey | OIORDKYRMBXJSO-UHFFFAOYSA-M |
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| XLogP | 6.10 |
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| TPSA | 62.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 693.86 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate?
The IUPAC name of 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate (CID 139250627) is 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate.
What is the SMILES notation for 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate?
The canonical SMILES for 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate is C1=CN(c2ncccn2)[CH-]N1Cc1cn(Cc2ccccc2)nn1.Cl[Pt+].F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate?
The InChIKey is OIORDKYRMBXJSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N7.ClH.F6P.Pt/c1-2-5-15(6-3-1)11-24-13-16(20-21-24)12-22-9-10-23(14-22)17-18-7-4-8-19-17;;1-7(2,3,4,5)6;/h1-10,13-14H,11-12H2;1H;;/q-1;;-1;+2/p-1.
What are the key properties of 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate?
2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate has a molecular weight of 693.86 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-benzyltriazol-4-yl)methyl]-2H-imidazol-2-id-1-yl]pyrimidine;chloroplatinum(1+);hexafluorophosphate is sourced from PubChem (CID 139250627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).