About N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline
N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline (PubChem CID 175119675) has the molecular formula C30H22F3N5O2S
and a molecular weight of 573.60 g/mol. Its IUPAC name is N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline.
Molecular Properties
| Compound Name | N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline |
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| PubChem CID | 175119675 |
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| Molecular Formula | C30H22F3N5O2S |
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| Molecular Weight | 573.60 g/mol |
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| Exact Mass | 573.14 |
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| IUPAC Name | N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline |
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| SMILES | CSN(c1ccccc1)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)c3ccccc32)c1 |
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| InChI | InChI=1S/C30H22F3N5O2S/c1-41-38(22-9-3-2-4-10-22)23-11-7-8-20(18-23)19-37-26-13-6-5-12-25(26)27(35-37)29-34-28(36-40-29)21-14-16-24(17-15-21)39-30(31,32)33/h2-18H,19H2,1H3 |
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| InChIKey | ATWXUKQQRUCAMI-UHFFFAOYSA-N |
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| XLogP | 8.12 |
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| TPSA | 69.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.60 |
| LogP ≤ 5 | 8.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?
The IUPAC name of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline (CID 175119675) is N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline.
What is the SMILES notation for N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?
The canonical SMILES for N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline is CSN(c1ccccc1)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)c3ccccc32)c1.
What is the InChIKey of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?
The InChIKey is ATWXUKQQRUCAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O2S/c1-41-38(22-9-3-2-4-10-22)23-11-7-8-20(18-23)19-37-26-13-6-5-12-25(26)27(35-37)29-34-28(36-40-29)21-14-16-24(17-15-21)39-30(31,32)33/h2-18H,19H2,1H3.
What are the key properties of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?
N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline has a molecular weight of 573.60 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline is sourced from PubChem (CID 175119675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).