1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C13H15N5O2 — CID 102877541

IUPAC1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1cncc(CN2CC(n3cc(C(=O)O)nn3)C2)c1
InChIInChI=1S/C13H15N5O2/c1-9-2-10(4-14-3-9)5-17-6-11(7-17)18-8-12(13(19)20)15-16-18/h2-4,8,11H,5-7H2,1H3,(H,19,20)
InChIKeyFIGVQUHYPPDJSZ-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.74
Rot. Bonds4

About 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 102877541) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID102877541
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1cncc(CN2CC(n3cc(C(=O)O)nn3)C2)c1
InChIInChI=1S/C13H15N5O2/c1-9-2-10(4-14-3-9)5-17-6-11(7-17)18-8-12(13(19)20)15-16-18/h2-4,8,11H,5-7H2,1H3,(H,19,20)
InChIKeyFIGVQUHYPPDJSZ-UHFFFAOYSA-N
XLogP0.74
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 102877541) is 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is Cc1cncc(CN2CC(n3cc(C(=O)O)nn3)C2)c1.
What is the InChIKey of 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is FIGVQUHYPPDJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-9-2-10(4-14-3-9)5-17-6-11(7-17)18-8-12(13(19)20)15-16-18/h2-4,8,11H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 102877541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).