6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid

C7H5N5O3 — CID 165461456

IUPAC6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(-c2ncn[nH]2)n1
InChIInChI=1S/C7H5N5O3/c13-4-1-3(7(14)15)10-6(11-4)5-8-2-9-12-5/h1-2H,(H,14,15)(H,8,9,12)(H,10,11,13)
InChIKeyLFTZTJGRMDYYRQ-UHFFFAOYSA-N
MW207.15 g/mol
LogP-0.75
Rot. Bonds2

About 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid

6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid (PubChem CID 165461456) has the molecular formula C7H5N5O3 and a molecular weight of 207.15 g/mol. Its IUPAC name is 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid
PubChem CID165461456
Molecular FormulaC7H5N5O3
Molecular Weight207.15 g/mol
Exact Mass207.04
IUPAC Name6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(-c2ncn[nH]2)n1
InChIInChI=1S/C7H5N5O3/c13-4-1-3(7(14)15)10-6(11-4)5-8-2-9-12-5/h1-2H,(H,14,15)(H,8,9,12)(H,10,11,13)
InChIKeyLFTZTJGRMDYYRQ-UHFFFAOYSA-N
XLogP-0.75
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid (CID 165461456) is 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]c(-c2ncn[nH]2)n1.
What is the InChIKey of 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid?
The InChIKey is LFTZTJGRMDYYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O3/c13-4-1-3(7(14)15)10-6(11-4)5-8-2-9-12-5/h1-2H,(H,14,15)(H,8,9,12)(H,10,11,13).
What are the key properties of 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid?
6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid has a molecular weight of 207.15 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 165461456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).