5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

C18H22N4O3 — CID 166275553

IUPAC5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCc1cc(C)c(CC(=O)N2CCCC2c2n[nH]nc2C(=O)O)c(C)c1
InChIInChI=1S/C18H22N4O3/c1-10-7-11(2)13(12(3)8-10)9-15(23)22-6-4-5-14(22)16-17(18(24)25)20-21-19-16/h7-8,14H,4-6,9H2,1-3H3,(H,24,25)(H,19,20,21)
InChIKeyYHGQSILXGHPEIZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.33
Rot. Bonds4

About 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (PubChem CID 166275553) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
PubChem CID166275553
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCc1cc(C)c(CC(=O)N2CCCC2c2n[nH]nc2C(=O)O)c(C)c1
InChIInChI=1S/C18H22N4O3/c1-10-7-11(2)13(12(3)8-10)9-15(23)22-6-4-5-14(22)16-17(18(24)25)20-21-19-16/h7-8,14H,4-6,9H2,1-3H3,(H,24,25)(H,19,20,21)
InChIKeyYHGQSILXGHPEIZ-UHFFFAOYSA-N
XLogP2.33
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167926649
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
5-[1-(3-propan-2-ylcyclobutanecarbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 166275565
5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 166275564
5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 166275562
ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269514
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 119067262
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110809409
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124973727
5-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903628
5-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903627

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (CID 166275553) is 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is Cc1cc(C)c(CC(=O)N2CCCC2c2n[nH]nc2C(=O)O)c(C)c1.
What is the InChIKey of 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The InChIKey is YHGQSILXGHPEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-10-7-11(2)13(12(3)8-10)9-15(23)22-6-4-5-14(22)16-17(18(24)25)20-21-19-16/h7-8,14H,4-6,9H2,1-3H3,(H,24,25)(H,19,20,21).
What are the key properties of 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 166275553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).