1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid

C12H10N6O3 — CID 102642471

IUPAC1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2-c2cccnc2)o1
InChIInChI=1S/C12H10N6O3/c1-7-14-15-9(21-7)6-18-11(8-3-2-4-13-5-8)10(12(19)20)16-17-18/h2-5H,6H2,1H3,(H,19,20)
InChIKeyAIRDEAWPYKNXCJ-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.78
Rot. Bonds4

About 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 102642471) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID102642471
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2-c2cccnc2)o1
InChIInChI=1S/C12H10N6O3/c1-7-14-15-9(21-7)6-18-11(8-3-2-4-13-5-8)10(12(19)20)16-17-18/h2-5H,6H2,1H3,(H,19,20)
InChIKeyAIRDEAWPYKNXCJ-UHFFFAOYSA-N
XLogP0.78
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102642421
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642491
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]indazole-3-carboxylic acid
CID 63106292
5-(2-methoxyethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102645968
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid (CID 102642471) is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid is Cc1nnc(Cn2nnc(C(=O)O)c2-c2cccnc2)o1.
What is the InChIKey of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is AIRDEAWPYKNXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-7-14-15-9(21-7)6-18-11(8-3-2-4-13-5-8)10(12(19)20)16-17-18/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102642471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).