1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid

C13H14N4O3 — CID 102642508

IUPAC1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCOC2)c1-c1cccnc1
InChIInChI=1S/C13H14N4O3/c18-13(19)11-12(10-2-1-4-14-6-10)17(16-15-11)7-9-3-5-20-8-9/h1-2,4,6,9H,3,5,7-8H2,(H,18,19)
InChIKeyRRPXSONAGZFIEJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.07
Rot. Bonds4

About 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid

1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 102642508) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID102642508
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CCOC2)c1-c1cccnc1
InChIInChI=1S/C13H14N4O3/c18-13(19)11-12(10-2-1-4-14-6-10)17(16-15-11)7-9-3-5-20-8-9/h1-2,4,6,9H,3,5,7-8H2,(H,18,19)
InChIKeyRRPXSONAGZFIEJ-UHFFFAOYSA-N
XLogP1.07
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(oxolan-3-ylmethyl)-5-phenyltriazole-4-carboxylic acid
CID 102642638
1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645086
1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642491
5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102642421
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642471
5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
CID 103119018
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
7-[[(3R)-oxolan-3-yl]methyl]-3-pyridin-3-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463665

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid (CID 102642508) is 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid is O=C(O)c1nnn(CC2CCOC2)c1-c1cccnc1.
What is the InChIKey of 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is RRPXSONAGZFIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-13(19)11-12(10-2-1-4-14-6-10)17(16-15-11)7-9-3-5-20-8-9/h1-2,4,6,9H,3,5,7-8H2,(H,18,19).
What are the key properties of 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102642508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).