2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid

C7H5N5O2S — CID 107555109

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncn[nH]2)n1
InChIInChI=1S/C7H5N5O2S/c13-5(14)4-1-2-8-6(11-4)15-7-9-3-10-12-7/h1-3H,(H,13,14)(H,9,10,12)
InChIKeyVYIMGYIHUZRINX-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.44
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid

2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid (PubChem CID 107555109) has the molecular formula C7H5N5O2S and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
PubChem CID107555109
Molecular FormulaC7H5N5O2S
Molecular Weight223.22 g/mol
Exact Mass223.02
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncn[nH]2)n1
InChIInChI=1S/C7H5N5O2S/c13-5(14)4-1-2-8-6(11-4)15-7-9-3-10-12-7/h1-3H,(H,13,14)(H,9,10,12)
InChIKeyVYIMGYIHUZRINX-UHFFFAOYSA-N
XLogP0.44
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid (CID 107555109) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Sc2ncn[nH]2)n1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
The InChIKey is VYIMGYIHUZRINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O2S/c13-5(14)4-1-2-8-6(11-4)15-7-9-3-10-12-7/h1-3H,(H,13,14)(H,9,10,12).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid has a molecular weight of 223.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).