2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid

C9H10N4O2S — CID 104571084

IUPAC2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid
SMILESCc1cc2nnc(CSCC(=O)O)n2cn1
InChIInChI=1S/C9H10N4O2S/c1-6-2-7-11-12-8(13(7)5-10-6)3-16-4-9(14)15/h2,5H,3-4H2,1H3,(H,14,15)
InChIKeyWWPVLHRVZWGMQI-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.75
Rot. Bonds4

About 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid

2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 104571084) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid
PubChem CID104571084
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid
SMILESCc1cc2nnc(CSCC(=O)O)n2cn1
InChIInChI=1S/C9H10N4O2S/c1-6-2-7-11-12-8(13(7)5-10-6)3-16-4-9(14)15/h2,5H,3-4H2,1H3,(H,14,15)
InChIKeyWWPVLHRVZWGMQI-UHFFFAOYSA-N
XLogP0.75
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid (CID 104571084) is 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid is Cc1cc2nnc(CSCC(=O)O)n2cn1.
What is the InChIKey of 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is WWPVLHRVZWGMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-6-2-7-11-12-8(13(7)5-10-6)3-16-4-9(14)15/h2,5H,3-4H2,1H3,(H,14,15).
What are the key properties of 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid?
2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 238.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 104571084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).