2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid

C10H9N5O3S — CID 107555225

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C10H9N5O3S/c16-7(17)6-3-4-11-8(12-6)19-10-14-13-9(18)15(10)5-1-2-5/h3-5H,1-2H2,(H,13,18)(H,16,17)
InChIKeyPLYGTIJCWAWBBZ-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.55
Rot. Bonds4

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid (PubChem CID 107555225) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
PubChem CID107555225
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C10H9N5O3S/c16-7(17)6-3-4-11-8(12-6)19-10-14-13-9(18)15(10)5-1-2-5/h3-5H,1-2H2,(H,13,18)(H,16,17)
InChIKeyPLYGTIJCWAWBBZ-UHFFFAOYSA-N
XLogP0.55
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid (CID 107555225) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)n1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
The InChIKey is PLYGTIJCWAWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S/c16-7(17)6-3-4-11-8(12-6)19-10-14-13-9(18)15(10)5-1-2-5/h3-5H,1-2H2,(H,13,18)(H,16,17).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).