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

C8H7N5O2 — CID 107588961

IUPAC5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cncnc1
InChIInChI=1S/C8H7N5O2/c1-5-7(8(14)15)11-12-13(5)6-2-9-4-10-3-6/h2-4H,1H3,(H,14,15)
InChIKeyAYTHHTQUFZTKFT-UHFFFAOYSA-N
MW205.18 g/mol
LogP0.06
Rot. Bonds2

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

5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid (PubChem CID 107588961) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
PubChem CID107588961
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cncnc1
InChIInChI=1S/C8H7N5O2/c1-5-7(8(14)15)11-12-13(5)6-2-9-4-10-3-6/h2-4H,1H3,(H,14,15)
InChIKeyAYTHHTQUFZTKFT-UHFFFAOYSA-N
XLogP0.06
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
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1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
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4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
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5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
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5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid (CID 107588961) is 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1cncnc1.
What is the InChIKey of 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid?
The InChIKey is AYTHHTQUFZTKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c1-5-7(8(14)15)11-12-13(5)6-2-9-4-10-3-6/h2-4H,1H3,(H,14,15).
What are the key properties of 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid?
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid has a molecular weight of 205.18 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid is sourced from PubChem (CID 107588961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).