1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H26N4O2S — CID 4812112

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C21H26N4O2S/c1-14-6-8-18(9-7-14)25-17(4)22-23-21(25)28-13-20(26)19-12-15(2)24(16(19)3)10-11-27-5/h6-9,12H,10-11,13H2,1-5H3
InChIKeyAIVUXSGHLFOSID-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.92
Rot. Bonds8

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4812112) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4812112
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C21H26N4O2S/c1-14-6-8-18(9-7-14)25-17(4)22-23-21(25)28-13-20(26)19-12-15(2)24(16(19)3)10-11-27-5/h6-9,12H,10-11,13H2,1-5H3
InChIKeyAIVUXSGHLFOSID-UHFFFAOYSA-N
XLogP3.92
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16538097
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55402629
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2083143
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2088355
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2529687
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
1-(2-methoxyphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16538072
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4285291
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 46758583
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 55376033
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16515649

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4812112) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(C)cc(C(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AIVUXSGHLFOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-6-8-18(9-7-14)25-17(4)22-23-21(25)28-13-20(26)19-12-15(2)24(16(19)3)10-11-27-5/h6-9,12H,10-11,13H2,1-5H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 398.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4812112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).