5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid

C14H22N4O3 — CID 102645615

IUPAC5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C)C(=O)N1CCCC1
InChIInChI=1S/C14H22N4O3/c1-9(2)8-11-12(14(20)21)15-16-18(11)10(3)13(19)17-6-4-5-7-17/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyIMGWJTMPUOLTRR-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.36
Rot. Bonds5

About 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid

5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid (PubChem CID 102645615) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
PubChem CID102645615
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C)C(=O)N1CCCC1
InChIInChI=1S/C14H22N4O3/c1-9(2)8-11-12(14(20)21)15-16-18(11)10(3)13(19)17-6-4-5-7-17/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyIMGWJTMPUOLTRR-UHFFFAOYSA-N
XLogP1.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid (CID 102645615) is 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1C(C)C(=O)N1CCCC1.
What is the InChIKey of 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The InChIKey is IMGWJTMPUOLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)8-11-12(14(20)21)15-16-18(11)10(3)13(19)17-6-4-5-7-17/h9-10H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid has a molecular weight of 294.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).