5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

C13H20N4O3 — CID 82210994

IUPAC5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCCC2)c1C1CCCO1
InChIInChI=1S/C13H20N4O3/c18-13(19)11-12(10-4-3-9-20-10)17(15-14-11)8-7-16-5-1-2-6-16/h10H,1-9H2,(H,18,19)
InChIKeyRMWKZILFEYMKFN-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.92
Rot. Bonds5

About 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (PubChem CID 82210994) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
PubChem CID82210994
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCCC2)c1C1CCCO1
InChIInChI=1S/C13H20N4O3/c18-13(19)11-12(10-4-3-9-20-10)17(15-14-11)8-7-16-5-1-2-6-16/h10H,1-9H2,(H,18,19)
InChIKeyRMWKZILFEYMKFN-UHFFFAOYSA-N
XLogP0.92
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82205221
1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82208161
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206155
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 82211172
5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 94946159
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231
1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642707
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
[1-butyl-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82205498

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (CID 82210994) is 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCN2CCCC2)c1C1CCCO1.
What is the InChIKey of 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The InChIKey is RMWKZILFEYMKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-13(19)11-12(10-4-3-9-20-10)17(15-14-11)8-7-16-5-1-2-6-16/h10H,1-9H2,(H,18,19).
What are the key properties of 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82210994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).