2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C26H34N4O2S — CID 16604619

IUPAC2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3n[nH]c(CCC4CCCC4)n3)c2C)cc1
InChIInChI=1S/C26H34N4O2S/c1-18-16-23(19(2)30(18)15-14-21-8-11-22(32-3)12-9-21)24(31)17-33-26-27-25(28-29-26)13-10-20-6-4-5-7-20/h8-9,11-12,16,20H,4-7,10,13-15,17H2,1-3H3,(H,27,28,29)
InChIKeyXCYSKHDTQOPEHB-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.57
Rot. Bonds11

About 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 16604619) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID16604619
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3n[nH]c(CCC4CCCC4)n3)c2C)cc1
InChIInChI=1S/C26H34N4O2S/c1-18-16-23(19(2)30(18)15-14-21-8-11-22(32-3)12-9-21)24(31)17-33-26-27-25(28-29-26)13-10-20-6-4-5-7-20/h8-9,11-12,16,20H,4-7,10,13-15,17H2,1-3H3,(H,27,28,29)
InChIKeyXCYSKHDTQOPEHB-UHFFFAOYSA-N
XLogP5.57
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]ethanone
CID 1234972
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2085668
2-[[4-Amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2569391
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2529468
1-[1-(4-Methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[[4-methyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]ethanone
CID 2998325
1-[1-[2-(4-Methoxyphenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2999455
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4394050
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2659819
2-[[5-[(4-Ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4001123
2-[[5-(2-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5178471
2-[(4-Cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 16294379
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16230490

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 16604619) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(CCn2c(C)cc(C(=O)CSc3n[nH]c(CCC4CCCC4)n3)c2C)cc1.
What is the InChIKey of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XCYSKHDTQOPEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-18-16-23(19(2)30(18)15-14-21-8-11-22(32-3)12-9-21)24(31)17-33-26-27-25(28-29-26)13-10-20-6-4-5-7-20/h8-9,11-12,16,20H,4-7,10,13-15,17H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 466.65 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 16604619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).