2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide

C24H26ClFN4O2S — CID 16565027

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n[nH]1
InChIInChI=1S/C24H26ClFN4O2S/c1-32-21-12-9-17(25)13-20(21)23-27-24(29-28-23)33-15-22(31)30(19-5-3-2-4-6-19)14-16-7-10-18(26)11-8-16/h7-13,19H,2-6,14-15H2,1H3,(H,27,28,29)
InChIKeyHHINOQPPTBMBET-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.73
Rot. Bonds8

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 16565027) has the molecular formula C24H26ClFN4O2S and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID16565027
Molecular FormulaC24H26ClFN4O2S
Molecular Weight489.02 g/mol
Exact Mass488.14
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n[nH]1
InChIInChI=1S/C24H26ClFN4O2S/c1-32-21-12-9-17(25)13-20(21)23-27-24(29-28-23)33-15-22(31)30(19-5-3-2-4-6-19)14-16-7-10-18(26)11-8-16/h7-13,19H,2-6,14-15H2,1H3,(H,27,28,29)
InChIKeyHHINOQPPTBMBET-UHFFFAOYSA-N
XLogP5.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 17484339
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27954916
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 41167384
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8806835
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2084912
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7982476
5-(5-chloro-2-methoxyphenyl)-3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982231
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2126590
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2472791

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide (CID 16565027) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(Cl)cc1-c1nc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is HHINOQPPTBMBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2S/c1-32-21-12-9-17(25)13-20(21)23-27-24(29-28-23)33-15-22(31)30(19-5-3-2-4-6-19)14-16-7-10-18(26)11-8-16/h7-13,19H,2-6,14-15H2,1H3,(H,27,28,29).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 489.02 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 16565027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).