5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid

C9H8N4O2 — CID 3053680

IUPAC5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccncc1
InChIInChI=1S/C9H8N4O2/c1-6-8(9(14)15)11-12-13(6)7-2-4-10-5-3-7/h2-5H,1H3,(H,14,15)
InChIKeyQOZVLKILZILBTB-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.67
Rot. Bonds2

About 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid

5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 3053680) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID3053680
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccncc1
InChIInChI=1S/C9H8N4O2/c1-6-8(9(14)15)11-12-13(6)7-2-4-10-5-3-7/h2-5H,1H3,(H,14,15)
InChIKeyQOZVLKILZILBTB-UHFFFAOYSA-N
XLogP0.67
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid (CID 3053680) is 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccncc1.
What is the InChIKey of 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is QOZVLKILZILBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-6-8(9(14)15)11-12-13(6)7-2-4-10-5-3-7/h2-5H,1H3,(H,14,15).
What are the key properties of 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid?
5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 204.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 3053680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).