5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol

C25H28N6O2S — CID 136931601

IUPAC5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(-c2nnc(Sc3ccccn3)n2-c2ccc(CN(C)C)cc2)c(O)cc1ON
InChIInChI=1S/C25H28N6O2S/c1-16(2)19-13-20(21(32)14-22(19)33-26)24-28-29-25(34-23-7-5-6-12-27-23)31(24)18-10-8-17(9-11-18)15-30(3)4/h5-14,16,32H,15,26H2,1-4H3
InChIKeyYQTJKAALZCKXEU-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.62
Rot. Bonds8

About 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol

5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol (PubChem CID 136931601) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol
PubChem CID136931601
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(-c2nnc(Sc3ccccn3)n2-c2ccc(CN(C)C)cc2)c(O)cc1ON
InChIInChI=1S/C25H28N6O2S/c1-16(2)19-13-20(21(32)14-22(19)33-26)24-28-29-25(34-23-7-5-6-12-27-23)31(24)18-10-8-17(9-11-18)15-30(3)4/h5-14,16,32H,15,26H2,1-4H3
InChIKeyYQTJKAALZCKXEU-UHFFFAOYSA-N
XLogP4.62
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 135924280
4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 136503223
1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137125571
2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43813064
2-[[5-(2-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6459373
1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide
CID 167010839
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924268
methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
CID 39065899
4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
CID 173052265
(3-methyl-4-pyridin-2-ylsulfanylphenyl)methanamine
CID 60930294
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 126122361
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 135924258

Frequently Asked Questions

What is the IUPAC name of 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol?
The IUPAC name of 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol (CID 136931601) is 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol.
What is the SMILES notation for 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol?
The canonical SMILES for 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol is CC(C)c1cc(-c2nnc(Sc3ccccn3)n2-c2ccc(CN(C)C)cc2)c(O)cc1ON.
What is the InChIKey of 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol?
The InChIKey is YQTJKAALZCKXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16(2)19-13-20(21(32)14-22(19)33-26)24-28-29-25(34-23-7-5-6-12-27-23)31(24)18-10-8-17(9-11-18)15-30(3)4/h5-14,16,32H,15,26H2,1-4H3.
What are the key properties of 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol?
5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol has a molecular weight of 476.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminooxy-2-[4-[4-[(dimethylamino)methyl]phenyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]-4-propan-2-ylphenol is sourced from PubChem (CID 136931601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).