3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid

C13H14N4O2 — CID 117158357

IUPAC3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
SMILESNC1CCCn2nc(-c3cccc(C(=O)O)c3)nc21
InChIInChI=1S/C13H14N4O2/c14-10-5-2-6-17-12(10)15-11(16-17)8-3-1-4-9(7-8)13(18)19/h1,3-4,7,10H,2,5-6,14H2,(H,18,19)
InChIKeyBIGOPRRELYHHAR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.44
Rot. Bonds2

About 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid

3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid (PubChem CID 117158357) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
PubChem CID117158357
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
SMILESNC1CCCn2nc(-c3cccc(C(=O)O)c3)nc21
InChIInChI=1S/C13H14N4O2/c14-10-5-2-6-17-12(10)15-11(16-17)8-3-1-4-9(7-8)13(18)19/h1,3-4,7,10H,2,5-6,14H2,(H,18,19)
InChIKeyBIGOPRRELYHHAR-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid with MolForge

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Related Compounds

2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 83965478
2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 117128435
3-(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127928
3-[8-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenol
CID 117157535
3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline
CID 83966868
3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzoic acid
CID 82557041
4-(8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127940
2-(2-nitrophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 82567763
3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
CID 77084816
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925

Frequently Asked Questions

What is the IUPAC name of 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The IUPAC name of 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid (CID 117158357) is 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The canonical SMILES for 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid is NC1CCCn2nc(-c3cccc(C(=O)O)c3)nc21.
What is the InChIKey of 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The InChIKey is BIGOPRRELYHHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-10-5-2-6-17-12(10)15-11(16-17)8-3-1-4-9(7-8)13(18)19/h1,3-4,7,10H,2,5-6,14H2,(H,18,19).
What are the key properties of 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 117158357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).