About 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole (PubChem CID 90030007) has the molecular formula C34H26N12S2
and a molecular weight of 666.80 g/mol. Its IUPAC name is 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole.
Molecular Properties
| Compound Name | 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole |
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| PubChem CID | 90030007 |
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| Molecular Formula | C34H26N12S2 |
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| Molecular Weight | 666.80 g/mol |
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| Exact Mass | 666.18 |
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| IUPAC Name | 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole |
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| SMILES | c1ccc(Cn2nnc(-c3cnn(-c4ccccc4)c3SSc3c(-c4nnn(Cc5ccccc5)n4)cnn3-c3ccccc3)n2)cc1 |
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| InChI | InChI=1S/C34H26N12S2/c1-5-13-25(14-6-1)23-43-39-31(37-41-43)29-21-35-45(27-17-9-3-10-18-27)33(29)47-48-34-30(22-36-46(34)28-19-11-4-12-20-28)32-38-42-44(40-32)24-26-15-7-2-8-16-26/h1-22H,23-24H2 |
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| InChIKey | YKBURKKMCMIZSX-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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| TPSA | 122.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 666.80 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole?
The IUPAC name of 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole (CID 90030007) is 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole?
The canonical SMILES for 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole is c1ccc(Cn2nnc(-c3cnn(-c4ccccc4)c3SSc3c(-c4nnn(Cc5ccccc5)n4)cnn3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole?
The InChIKey is YKBURKKMCMIZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N12S2/c1-5-13-25(14-6-1)23-43-39-31(37-41-43)29-21-35-45(27-17-9-3-10-18-27)33(29)47-48-34-30(22-36-46(34)28-19-11-4-12-20-28)32-38-42-44(40-32)24-26-15-7-2-8-16-26/h1-22H,23-24H2.
What are the key properties of 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole?
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole has a molecular weight of 666.80 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole is sourced from PubChem (CID 90030007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).