2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid

C8H8N4O3S — CID 14204606

IUPAC2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C8H8N4O3S/c13-6-1-5(2-16-3-7(14)15)11-8-9-4-10-12(6)8/h1,4H,2-3H2,(H,14,15)(H,9,10,11)
InChIKeyKPSYBDHOHIJGRO-UHFFFAOYSA-N
MW240.24 g/mol
LogP-0.26
Rot. Bonds4

About 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid

2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid (PubChem CID 14204606) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid
PubChem CID14204606
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C8H8N4O3S/c13-6-1-5(2-16-3-7(14)15)11-8-9-4-10-12(6)8/h1,4H,2-3H2,(H,14,15)(H,9,10,11)
InChIKeyKPSYBDHOHIJGRO-UHFFFAOYSA-N
XLogP-0.26
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid (CID 14204606) is 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid?
The InChIKey is KPSYBDHOHIJGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c13-6-1-5(2-16-3-7(14)15)11-8-9-4-10-12(6)8/h1,4H,2-3H2,(H,14,15)(H,9,10,11).
What are the key properties of 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid?
2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid has a molecular weight of 240.24 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 14204606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).