3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid

C8H8N4O3S — CID 66282880

IUPAC3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C8H8N4O3S/c13-7(14)1-2-16-6-3-5-10-11-8(15)12(5)4-9-6/h3-4H,1-2H2,(H,11,15)(H,13,14)
InChIKeyMROUELASHABMES-UHFFFAOYSA-N
MW240.24 g/mol
LogP-0.02
Rot. Bonds4

About 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid

3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid (PubChem CID 66282880) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid
PubChem CID66282880
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C8H8N4O3S/c13-7(14)1-2-16-6-3-5-10-11-8(15)12(5)4-9-6/h3-4H,1-2H2,(H,11,15)(H,13,14)
InChIKeyMROUELASHABMES-UHFFFAOYSA-N
XLogP-0.02
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 ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid (CID 66282880) is 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid is O=C(O)CCSc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid?
The InChIKey is MROUELASHABMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c13-7(14)1-2-16-6-3-5-10-11-8(15)12(5)4-9-6/h3-4H,1-2H2,(H,11,15)(H,13,14).
What are the key properties of 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid?
3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid has a molecular weight of 240.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 66282880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).