2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid

C13H14N4O2 — CID 82567820

IUPAC2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
SMILESNc1cccc(-c2nc3n(n2)CCC(C(=O)O)C3)c1
InChIInChI=1S/C13H14N4O2/c14-10-3-1-2-8(6-10)12-15-11-7-9(13(18)19)4-5-17(11)16-12/h1-3,6,9H,4-5,7,14H2,(H,18,19)
InChIKeyCYRPCJFFPKLBQJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.17
Rot. Bonds2

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

2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid (PubChem CID 82567820) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
PubChem CID82567820
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
SMILESNc1cccc(-c2nc3n(n2)CCC(C(=O)O)C3)c1
InChIInChI=1S/C13H14N4O2/c14-10-3-1-2-8(6-10)12-15-11-7-9(13(18)19)4-5-17(11)16-12/h1-3,6,9H,4-5,7,14H2,(H,18,19)
InChIKeyCYRPCJFFPKLBQJ-UHFFFAOYSA-N
XLogP1.17
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid?
The IUPAC name of 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid (CID 82567820) is 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid?
The canonical SMILES for 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid is Nc1cccc(-c2nc3n(n2)CCC(C(=O)O)C3)c1.
What is the InChIKey of 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid?
The InChIKey is CYRPCJFFPKLBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-10-3-1-2-8(6-10)12-15-11-7-9(13(18)19)4-5-17(11)16-12/h1-3,6,9H,4-5,7,14H2,(H,18,19).
What are the key properties of 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid?
2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 82567820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).