1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid

C11H14N6O3 — CID 62937333

IUPAC1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2nc3n(c2=O)CCCC3)nn1
InChIInChI=1S/C11H14N6O3/c18-10(19)8-7-15(14-12-8)5-6-17-11(20)16-4-2-1-3-9(16)13-17/h7H,1-6H2,(H,18,19)
InChIKeyFKQYKHFQEISILT-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.63
Rot. Bonds4

About 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid

1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 62937333) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid
PubChem CID62937333
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2nc3n(c2=O)CCCC3)nn1
InChIInChI=1S/C11H14N6O3/c18-10(19)8-7-15(14-12-8)5-6-17-11(20)16-4-2-1-3-9(16)13-17/h7H,1-6H2,(H,18,19)
InChIKeyFKQYKHFQEISILT-UHFFFAOYSA-N
XLogP-0.63
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid (CID 62937333) is 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCn2nc3n(c2=O)CCCC3)nn1.
What is the InChIKey of 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is FKQYKHFQEISILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c18-10(19)8-7-15(14-12-8)5-6-17-11(20)16-4-2-1-3-9(16)13-17/h7H,1-6H2,(H,18,19).
What are the key properties of 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62937333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).