About 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine
1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine (PubChem CID 71741202) has the molecular formula C42H36N10
and a molecular weight of 680.82 g/mol. Its IUPAC name is 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine.
Molecular Properties
| Compound Name | 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine |
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| PubChem CID | 71741202 |
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| Molecular Formula | C42H36N10 |
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| Molecular Weight | 680.82 g/mol |
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| Exact Mass | 680.31 |
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| IUPAC Name | 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine |
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| SMILES | c1ccc2cc(Cn3cc(CN(Cc4cn(Cc5ccc6ccccc6c5)nn4)Cc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1 |
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| InChI | InChI=1S/C42H36N10/c1-4-10-37-19-31(13-16-34(37)7-1)22-50-28-40(43-46-50)25-49(26-41-29-51(47-44-41)23-32-14-17-35-8-2-5-11-38(35)20-32)27-42-30-52(48-45-42)24-33-15-18-36-9-3-6-12-39(36)21-33/h1-21,28-30H,22-27H2 |
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| InChIKey | RHZRCMIMQMCMJI-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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| TPSA | 95.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.82 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine (CID 71741202) is 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine is c1ccc2cc(Cn3cc(CN(Cc4cn(Cc5ccc6ccccc6c5)nn4)Cc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1.
What is the InChIKey of 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine?
The InChIKey is RHZRCMIMQMCMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N10/c1-4-10-37-19-31(13-16-34(37)7-1)22-50-28-40(43-46-50)25-49(26-41-29-51(47-44-41)23-32-14-17-35-8-2-5-11-38(35)20-32)27-42-30-52(48-45-42)24-33-15-18-36-9-3-6-12-39(36)21-33/h1-21,28-30H,22-27H2.
What are the key properties of 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine?
1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine has a molecular weight of 680.82 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 71741202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).