About methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (PubChem CID 118905523) has the molecular formula C20H22FN5O2S
and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate |
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| PubChem CID | 118905523 |
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| Molecular Formula | C20H22FN5O2S |
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| Molecular Weight | 415.49 g/mol |
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| Exact Mass | 415.15 |
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| IUPAC Name | methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate |
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| SMILES | COC(=O)c1cc(C)nc(CNCc2nnc(SC)n2Cc2ccc(F)cc2)c1 |
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| InChI | InChI=1S/C20H22FN5O2S/c1-13-8-15(19(27)28-2)9-17(23-13)10-22-11-18-24-25-20(29-3)26(18)12-14-4-6-16(21)7-5-14/h4-9,22H,10-12H2,1-3H3 |
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| InChIKey | ADNORCZCQDZBPU-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 81.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 415.49 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (CID 118905523) is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(CNCc2nnc(SC)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The InChIKey is ADNORCZCQDZBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-13-8-15(19(27)28-2)9-17(23-13)10-22-11-18-24-25-20(29-3)26(18)12-14-4-6-16(21)7-5-14/h4-9,22H,10-12H2,1-3H3.
What are the key properties of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 118905523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).