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

C14H14N4O4 — CID 82557710

IUPAC2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESNc1nc2n(n1)C(C(=O)O)CCC2c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14N4O4/c15-14-16-11-9(4-5-10(13(21)22)18(11)17-14)7-2-1-3-8(6-7)12(19)20/h1-3,6,9-10H,4-5H2,(H2,15,17)(H,19,20)(H,21,22)
InChIKeyXDFHYLMRUPSYKL-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.11
Rot. Bonds3

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

2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 82557710) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
PubChem CID82557710
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESNc1nc2n(n1)C(C(=O)O)CCC2c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14N4O4/c15-14-16-11-9(4-5-10(13(21)22)18(11)17-14)7-2-1-3-8(6-7)12(19)20/h1-3,6,9-10H,4-5H2,(H2,15,17)(H,19,20)(H,21,22)
InChIKeyXDFHYLMRUPSYKL-UHFFFAOYSA-N
XLogP1.11
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (CID 82557710) is 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is Nc1nc2n(n1)C(C(=O)O)CCC2c1cccc(C(=O)O)c1.
What is the InChIKey of 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is XDFHYLMRUPSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c15-14-16-11-9(4-5-10(13(21)22)18(11)17-14)7-2-1-3-8(6-7)12(19)20/h1-3,6,9-10H,4-5H2,(H2,15,17)(H,19,20)(H,21,22).
What are the key properties of 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(3-carboxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 82557710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).