(1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid

C13H13N3O2 — CID 94882190

IUPAC(1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nnc2ccccn12
InChIInChI=1S/C13H13N3O2/c17-13(18)10-6-2-1-5-9(10)12-15-14-11-7-3-4-8-16(11)12/h1-4,7-10H,5-6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyVIHIQTAXOBGAPX-ZJUUUORDSA-N
MW243.27 g/mol
LogP1.86
Rot. Bonds2

About (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 94882190) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID94882190
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name(1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nnc2ccccn12
InChIInChI=1S/C13H13N3O2/c17-13(18)10-6-2-1-5-9(10)12-15-14-11-7-3-4-8-16(11)12/h1-4,7-10H,5-6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyVIHIQTAXOBGAPX-ZJUUUORDSA-N
XLogP1.86
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 112597619
CID 175937217
CID 175937217
(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 94552877
cis-(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93365838
3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138801
(1-phenylcyclopropyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 33447221
2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60940994
2-cyclopent-2-en-1-yl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 45351531
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 51728576
2-imidazo[1,5-a]pyridin-3-ylcyclopropane-1-carboxylic acid
CID 116993086
3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 175855193
N-benzyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)azetidin-1-yl]acetamide
CID 165434280

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 94882190) is (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nnc2ccccn12.
What is the InChIKey of (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VIHIQTAXOBGAPX-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)10-6-2-1-5-9(10)12-15-14-11-7-3-4-8-16(11)12/h1-4,7-10H,5-6H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94882190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).