3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C11H17N3O2 — CID 81495376

IUPAC3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCC(C)(C)c1nnc2n1CC(C(=O)O)CC2
InChIInChI=1S/C11H17N3O2/c1-11(2,3)10-13-12-8-5-4-7(9(15)16)6-14(8)10/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyDVHRRLJRCCTAIO-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.22
Rot. Bonds1

About 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81495376) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81495376
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCC(C)(C)c1nnc2n1CC(C(=O)O)CC2
InChIInChI=1S/C11H17N3O2/c1-11(2,3)10-13-12-8-5-4-7(9(15)16)6-14(8)10/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyDVHRRLJRCCTAIO-UHFFFAOYSA-N
XLogP1.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81495376) is 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is CC(C)(C)c1nnc2n1CC(C(=O)O)CC2.
What is the InChIKey of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is DVHRRLJRCCTAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,3)10-13-12-8-5-4-7(9(15)16)6-14(8)10/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81495376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).