1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid

C13H19N3O2 — CID 81057171

IUPAC1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3n2CCCC3)CCCC1
InChIInChI=1S/C13H19N3O2/c17-12(18)13(6-2-3-7-13)9-11-15-14-10-5-1-4-8-16(10)11/h1-9H2,(H,17,18)
InChIKeyBHHZNWWXYSNYFJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.80
Rot. Bonds3

About 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid

1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 81057171) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid
PubChem CID81057171
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3n2CCCC3)CCCC1
InChIInChI=1S/C13H19N3O2/c17-12(18)13(6-2-3-7-13)9-11-15-14-10-5-1-4-8-16(10)11/h1-9H2,(H,17,18)
InChIKeyBHHZNWWXYSNYFJ-UHFFFAOYSA-N
XLogP1.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid (CID 81057171) is 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nnc3n2CCCC3)CCCC1.
What is the InChIKey of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is BHHZNWWXYSNYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-12(18)13(6-2-3-7-13)9-11-15-14-10-5-1-4-8-16(10)11/h1-9H2,(H,17,18).
What are the key properties of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid?
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 81057171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).