6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid

C8H7N5O2 — CID 105456990

IUPAC6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid
SMILESCc1nc(-c2cc(C(=O)O)ncn2)n[nH]1
InChIInChI=1S/C8H7N5O2/c1-4-11-7(13-12-4)5-2-6(8(14)15)10-3-9-5/h2-3H,1H3,(H,14,15)(H,11,12,13)
InChIKeyXCWIEBUOSCSKAW-UHFFFAOYSA-N
MW205.18 g/mol
LogP0.27
Rot. Bonds2

About 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid

6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid (PubChem CID 105456990) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid
PubChem CID105456990
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid
SMILESCc1nc(-c2cc(C(=O)O)ncn2)n[nH]1
InChIInChI=1S/C8H7N5O2/c1-4-11-7(13-12-4)5-2-6(8(14)15)10-3-9-5/h2-3H,1H3,(H,14,15)(H,11,12,13)
InChIKeyXCWIEBUOSCSKAW-UHFFFAOYSA-N
XLogP0.27
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid (CID 105456990) is 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid is Cc1nc(-c2cc(C(=O)O)ncn2)n[nH]1.
What is the InChIKey of 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid?
The InChIKey is XCWIEBUOSCSKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c1-4-11-7(13-12-4)5-2-6(8(14)15)10-3-9-5/h2-3H,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid?
6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid has a molecular weight of 205.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 105456990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).