About [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 10144208) has the molecular formula C35H35N5O2
and a molecular weight of 557.70 g/mol. Its IUPAC name is [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 10144208 |
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| Molecular Formula | C35H35N5O2 |
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| Molecular Weight | 557.70 g/mol |
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| Exact Mass | 557.28 |
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| IUPAC Name | [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | Cc1cccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C35H35N5O2/c1-25-8-7-11-32(42-24-27-12-14-31(15-13-27)35(41)39-22-20-38(3)21-23-39)33(25)40-26(2)36-37-34(40)30-18-16-29(17-19-30)28-9-5-4-6-10-28/h4-19H,20-24H2,1-3H3 |
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| InChIKey | FTZBWFGITOOILH-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 63.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 557.70 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 10144208) is [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FTZBWFGITOOILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2/c1-25-8-7-11-32(42-24-27-12-14-31(15-13-27)35(41)39-22-20-38(3)21-23-39)33(25)40-26(2)36-37-34(40)30-18-16-29(17-19-30)28-9-5-4-6-10-28/h4-19H,20-24H2,1-3H3.
What are the key properties of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 557.70 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 10144208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).