About N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine (PubChem CID 102197717) has the molecular formula C32H30N8
and a molecular weight of 526.65 g/mol. Its IUPAC name is N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine.
Molecular Properties
| Compound Name | N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine |
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| PubChem CID | 102197717 |
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| Molecular Formula | C32H30N8 |
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| Molecular Weight | 526.65 g/mol |
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| Exact Mass | 526.26 |
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| IUPAC Name | N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine |
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| SMILES | CNCC#Cc1cccc(-c2cn(Cc3ccccc3Cn3cc(-c4cccc(C#CCNC)c4)nn3)nn2)c1 |
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| InChI | InChI=1S/C32H30N8/c1-33-17-7-11-25-9-5-15-27(19-25)31-23-39(37-35-31)21-29-13-3-4-14-30(29)22-40-24-32(36-38-40)28-16-6-10-26(20-28)12-8-18-34-2/h3-6,9-10,13-16,19-20,23-24,33-34H,17-18,21-22H2,1-2H3 |
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| InChIKey | PIUDJHHHNGACAP-UHFFFAOYSA-N |
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| XLogP | 3.44 |
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| TPSA | 85.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.65 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine (CID 102197717) is N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine is CNCC#Cc1cccc(-c2cn(Cc3ccccc3Cn3cc(-c4cccc(C#CCNC)c4)nn3)nn2)c1.
What is the InChIKey of N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
The InChIKey is PIUDJHHHNGACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8/c1-33-17-7-11-25-9-5-15-27(19-25)31-23-39(37-35-31)21-29-13-3-4-14-30(29)22-40-24-32(36-38-40)28-16-6-10-26(20-28)12-8-18-34-2/h3-6,9-10,13-16,19-20,23-24,33-34H,17-18,21-22H2,1-2H3.
What are the key properties of N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine has a molecular weight of 526.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 102197717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).