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

C14H15N3O2 — CID 81495622

IUPAC3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1
InChIInChI=1S/C14H15N3O2/c1-9-3-2-4-10(7-9)13-16-15-12-6-5-11(14(18)19)8-17(12)13/h2-4,7,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyOQJFKHOIEIDQHQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.90
Rot. Bonds2

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

3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81495622) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81495622
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1
InChIInChI=1S/C14H15N3O2/c1-9-3-2-4-10(7-9)13-16-15-12-6-5-11(14(18)19)8-17(12)13/h2-4,7,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyOQJFKHOIEIDQHQ-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81495622) is 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1.
What is the InChIKey of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is OQJFKHOIEIDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-3-2-4-10(7-9)13-16-15-12-6-5-11(14(18)19)8-17(12)13/h2-4,7,11H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81495622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).