2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

C22H23N3O2S — CID 8634809

IUPAC2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCc1ccccc1OCc1nc(SCC(=O)c2ccc3c(c2)CCCC3)n[nH]1
InChIInChI=1S/C22H23N3O2S/c1-15-6-2-5-9-20(15)27-13-21-23-22(25-24-21)28-14-19(26)18-11-10-16-7-3-4-8-17(16)12-18/h2,5-6,9-12H,3-4,7-8,13-14H2,1H3,(H,23,24,25)
InChIKeyAQBGSBYPPJCFRC-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.55
Rot. Bonds7

About 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone (PubChem CID 8634809) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
PubChem CID8634809
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCc1ccccc1OCc1nc(SCC(=O)c2ccc3c(c2)CCCC3)n[nH]1
InChIInChI=1S/C22H23N3O2S/c1-15-6-2-5-9-20(15)27-13-21-23-22(25-24-21)28-14-19(26)18-11-10-16-7-3-4-8-17(16)12-18/h2,5-6,9-12H,3-4,7-8,13-14H2,1H3,(H,23,24,25)
InChIKeyAQBGSBYPPJCFRC-UHFFFAOYSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone with MolForge

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Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8634813
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8634891
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8634972
N-(3-acetylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2549427
N-benzyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634955
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8893357
N-(3-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634928
N-(3-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803483
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798
N-(2-cyanoethyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634792
(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8634896
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2394421

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone (CID 8634809) is 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone.
What is the SMILES notation for 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The canonical SMILES for 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone is Cc1ccccc1OCc1nc(SCC(=O)c2ccc3c(c2)CCCC3)n[nH]1.
What is the InChIKey of 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The InChIKey is AQBGSBYPPJCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-6-2-5-9-20(15)27-13-21-23-22(25-24-21)28-14-19(26)18-11-10-16-7-3-4-8-17(16)12-18/h2,5-6,9-12H,3-4,7-8,13-14H2,1H3,(H,23,24,25).
What are the key properties of 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone has a molecular weight of 393.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone is sourced from PubChem (CID 8634809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).