About 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole
5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole (PubChem CID 90028451) has the molecular formula C22H16Br2N12S2
and a molecular weight of 672.40 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole.
Molecular Properties
| Compound Name | 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole |
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| PubChem CID | 90028451 |
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| Molecular Formula | C22H16Br2N12S2 |
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| Molecular Weight | 672.40 g/mol |
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| Exact Mass | 669.94 |
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| IUPAC Name | 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole |
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| SMILES | Cn1nnc(-c2cnn(-c3ccc(Br)cc3)c2SSc2c(-c3nnn(C)n3)cnn2-c2ccc(Br)cc2)n1 |
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| InChI | InChI=1S/C22H16Br2N12S2/c1-33-29-19(27-31-33)17-11-25-35(15-7-3-13(23)4-8-15)21(17)37-38-22-18(20-28-32-34(2)30-20)12-26-36(22)16-9-5-14(24)6-10-16/h3-12H,1-2H3 |
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| InChIKey | PJAPQVXJJZDCBC-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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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 | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.40 |
| LogP ≤ 5 | 4.76 |
| 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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Analyze 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole?
The IUPAC name of 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole (CID 90028451) is 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole.
What is the SMILES notation for 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole?
The canonical SMILES for 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole is Cn1nnc(-c2cnn(-c3ccc(Br)cc3)c2SSc2c(-c3nnn(C)n3)cnn2-c2ccc(Br)cc2)n1.
What is the InChIKey of 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole?
The InChIKey is PJAPQVXJJZDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N12S2/c1-33-29-19(27-31-33)17-11-25-35(15-7-3-13(23)4-8-15)21(17)37-38-22-18(20-28-32-34(2)30-20)12-26-36(22)16-9-5-14(24)6-10-16/h3-12H,1-2H3.
What are the key properties of 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole?
5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole has a molecular weight of 672.40 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)-5-[[1-(4-bromophenyl)-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-methyltetrazole is sourced from PubChem (CID 90028451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).